GENERAL INFO

Title: 000161256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101751
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1215.67766118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 -8.7531 0.0011 8.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8933 -98.4249 -86.9210 0.0012 -7.7818 0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1215.67762233 Eh
Zero-point correction 0.161026 Eh
Thermal correction to Energy 0.176341 Eh
Thermal correction to Enthalpy 0.177286 Eh
Thermal correction to Gibbs Free Energy 0.115288 Eh
Sum of electronic and zero-point Energies -1215.516596 Eh
Sum of electronic and thermal Energies -1215.501281 Eh
Sum of electronic and thermal Enthalpies -1215.500337 Eh
Sum of electronic and thermal Free Energies -1215.562335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7530 -0.0005 -0.0010 8.7530

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1482 -92.4186 -85.3966 0.0023 -0.0051 7.2232

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