GENERAL INFO

Title: 000069370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -1027.85963713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1569 -0.7136 0.8500 1.6032

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.4500 -61.2212 -65.4951 -2.5761 2.2837 -1.8082

JOB |

Energies

Energy Value Units
SCF Done: -1027.85961611 Eh
Zero-point correction 0.095369 Eh
Thermal correction to Energy 0.103370 Eh
Thermal correction to Enthalpy 0.104314 Eh
Thermal correction to Gibbs Free Energy 0.062323 Eh
Sum of electronic and zero-point Energies -1027.764247 Eh
Sum of electronic and thermal Energies -1027.756246 Eh
Sum of electronic and thermal Enthalpies -1027.755302 Eh
Sum of electronic and thermal Free Energies -1027.797293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0823 -0.7393 0.9234 1.6033

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9466 -62.0573 -65.2142 -1.5590 2.0616 -1.8145

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