GENERAL INFO

Title: 000052617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -1365.60020300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0094 0.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9692 -92.7556 -109.7703 -10.1533 0.0002 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -1365.60027169 Eh
Zero-point correction 0.146525 Eh
Thermal correction to Energy 0.160174 Eh
Thermal correction to Enthalpy 0.161118 Eh
Thermal correction to Gibbs Free Energy 0.101949 Eh
Sum of electronic and zero-point Energies -1365.453747 Eh
Sum of electronic and thermal Energies -1365.440098 Eh
Sum of electronic and thermal Enthalpies -1365.439154 Eh
Sum of electronic and thermal Free Energies -1365.498323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0094 0.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0453 -90.6718 -109.7752 3.6063 0.0000 0.0008

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