GENERAL INFO

Title: 000068120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1103.95778174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0057 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1657 -67.7305 -79.2877 1.4040 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1103.95775108 Eh
Zero-point correction 0.111548 Eh
Thermal correction to Energy 0.120238 Eh
Thermal correction to Enthalpy 0.121182 Eh
Thermal correction to Gibbs Free Energy 0.075994 Eh
Sum of electronic and zero-point Energies -1103.846203 Eh
Sum of electronic and thermal Energies -1103.837513 Eh
Sum of electronic and thermal Enthalpies -1103.836569 Eh
Sum of electronic and thermal Free Energies -1103.881757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0057 0.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7727 -67.1256 -79.2881 -2.7216 -0.0001 0.0001

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