GENERAL INFO

Title: 000073377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1140.82528698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1478 -1.7722 0.1597 4.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1599 -75.7120 -77.6517 4.2493 3.9349 -0.8430

JOB |

Energies

Energy Value Units
SCF Done: -1140.82524270 Eh
Zero-point correction 0.178093 Eh
Thermal correction to Energy 0.189106 Eh
Thermal correction to Enthalpy 0.190050 Eh
Thermal correction to Gibbs Free Energy 0.140663 Eh
Sum of electronic and zero-point Energies -1140.647149 Eh
Sum of electronic and thermal Energies -1140.636137 Eh
Sum of electronic and thermal Enthalpies -1140.635193 Eh
Sum of electronic and thermal Free Energies -1140.684580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0418 1.9937 -0.2291 4.5126

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4135 -76.0300 -77.4015 -3.1504 -4.2759 -0.7883

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