GENERAL INFO

Title: 000038060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1178.86545553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3612 1.6258 -0.2428 3.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6295 -83.8164 -85.4172 -4.2034 1.2727 -0.5854

JOB |

Energies

Energy Value Units
SCF Done: -1178.86544873 Eh
Zero-point correction 0.180802 Eh
Thermal correction to Energy 0.194269 Eh
Thermal correction to Enthalpy 0.195214 Eh
Thermal correction to Gibbs Free Energy 0.139981 Eh
Sum of electronic and zero-point Energies -1178.684647 Eh
Sum of electronic and thermal Energies -1178.671179 Eh
Sum of electronic and thermal Enthalpies -1178.670235 Eh
Sum of electronic and thermal Free Energies -1178.725468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3935 1.5630 -0.2024 3.7416

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7221 -82.8291 -85.4184 -4.9928 1.4657 -0.6958

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