GENERAL INFO

Title: 000081399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1258.59082829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.0530 -0.0016 2.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2048 -83.1198 -103.8554 0.0023 3.1980 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1258.59082822 Eh
Zero-point correction 0.174508 Eh
Thermal correction to Energy 0.187764 Eh
Thermal correction to Enthalpy 0.188708 Eh
Thermal correction to Gibbs Free Energy 0.133470 Eh
Sum of electronic and zero-point Energies -1258.416321 Eh
Sum of electronic and thermal Energies -1258.403064 Eh
Sum of electronic and thermal Enthalpies -1258.402120 Eh
Sum of electronic and thermal Free Energies -1258.457358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 2.0530 0.0014 2.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1896 -83.1572 -103.8706 -0.0022 3.1869 0.0026

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