GENERAL INFO

Title: 000070813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1257.30008382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5009 -0.0666 0.0206 0.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6986 -86.9043 -102.9797 1.4921 -0.6416 -3.2889

JOB |

Energies

Energy Value Units
SCF Done: -1257.30012877 Eh
Zero-point correction 0.153441 Eh
Thermal correction to Energy 0.166835 Eh
Thermal correction to Enthalpy 0.167780 Eh
Thermal correction to Gibbs Free Energy 0.110980 Eh
Sum of electronic and zero-point Energies -1257.146687 Eh
Sum of electronic and thermal Energies -1257.133293 Eh
Sum of electronic and thermal Enthalpies -1257.132349 Eh
Sum of electronic and thermal Free Energies -1257.189149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4978 -0.0883 -0.0012 0.5055

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1260 -86.1174 -103.6305 -2.0705 -0.0197 -0.0011

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