GENERAL INFO

Title: 000109015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1366.75872607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4875 -2.0871 -0.6807 2.6518

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3771 -101.9689 -107.9652 4.9000 5.9632 -1.3924

JOB |

Energies

Energy Value Units
SCF Done: -1366.75871473 Eh
Zero-point correction 0.167971 Eh
Thermal correction to Energy 0.180246 Eh
Thermal correction to Enthalpy 0.181190 Eh
Thermal correction to Gibbs Free Energy 0.127663 Eh
Sum of electronic and zero-point Energies -1366.590744 Eh
Sum of electronic and thermal Energies -1366.578469 Eh
Sum of electronic and thermal Enthalpies -1366.577525 Eh
Sum of electronic and thermal Free Energies -1366.631052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5347 2.0486 -0.6924 2.6517

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9175 -101.0114 -108.3023 4.7744 -5.3062 1.2870

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