GENERAL INFO

Title: 000234197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6N2S4
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: -2161.50550964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1760 -129.7438 -138.8245 8.4571 0.0001 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -2161.50551660 Eh
Zero-point correction 0.147309 Eh
Thermal correction to Energy 0.162783 Eh
Thermal correction to Enthalpy 0.163727 Eh
Thermal correction to Gibbs Free Energy 0.102176 Eh
Sum of electronic and zero-point Energies -2161.358207 Eh
Sum of electronic and thermal Energies -2161.342734 Eh
Sum of electronic and thermal Enthalpies -2161.341790 Eh
Sum of electronic and thermal Free Energies -2161.403340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8628 -129.0570 -138.8245 -10.0153 0.0002 0.0006

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