GENERAL INFO

Title: 000071031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 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: -1408.74185204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3923 -1.3973 2.5034 3.1872

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1219 -101.1635 -120.7533 -0.5905 4.5785 1.0765

JOB |

Energies

Energy Value Units
SCF Done: -1408.74188273 Eh
Zero-point correction 0.185746 Eh
Thermal correction to Energy 0.201191 Eh
Thermal correction to Enthalpy 0.202135 Eh
Thermal correction to Gibbs Free Energy 0.138589 Eh
Sum of electronic and zero-point Energies -1408.556137 Eh
Sum of electronic and thermal Energies -1408.540692 Eh
Sum of electronic and thermal Enthalpies -1408.539748 Eh
Sum of electronic and thermal Free Energies -1408.603293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3133 1.7456 -2.3202 3.1867

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4113 -101.3255 -119.9159 1.7337 -5.9887 3.4418

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