GENERAL INFO

Title: Phen-CH2SMe-Isolated
Browse item: https://iochembd.chem.ku.dk:443/browse/handle/100/331
Program: Gaussian 16 ES64L-G16RevA.03
Author: Ahmed, Raka
Formula: C16H18N2S2
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1526.36996806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0004 0.0014 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5460 -146.5238 -130.2341 -2.3989 -0.1371 -0.2835

JOB |

Energies

Energy Value Units
SCF Done: -1526.36996806 Eh
Zero-point correction 0.311859 Eh
Thermal correction to Energy 0.330249 Eh
Thermal correction to Enthalpy 0.331193 Eh
Thermal correction to Gibbs Free Energy 0.265148 Eh
Sum of electronic and zero-point Energies -1526.058109 Eh
Sum of electronic and thermal Energies -1526.039719 Eh
Sum of electronic and thermal Enthalpies -1526.038775 Eh
Sum of electronic and thermal Free Energies -1526.104820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -0.0004 0.0014 0.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5460 -146.5238 -130.2341 -2.3989 -0.1371 -0.2835

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