GENERAL INFO

Title: 000138238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -1138.43355367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0043 0.0033 -0.0142 0.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1921 -70.8789 -73.0252 12.7903 -2.6889 -0.2982

JOB |

Energies

Energy Value Units
SCF Done: -1138.43354817 Eh
Zero-point correction 0.132522 Eh
Thermal correction to Energy 0.142911 Eh
Thermal correction to Enthalpy 0.143855 Eh
Thermal correction to Gibbs Free Energy 0.092403 Eh
Sum of electronic and zero-point Energies -1138.301026 Eh
Sum of electronic and thermal Energies -1138.290638 Eh
Sum of electronic and thermal Enthalpies -1138.289693 Eh
Sum of electronic and thermal Free Energies -1138.341145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0033 0.0057 0.0137 0.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0962 -67.9475 -73.0478 -6.0135 -0.3337 0.2409

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