GENERAL INFO

Title: 000136163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69853
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: -1103.93284746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5912 0.0000 -0.0288 0.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2360 -59.1521 -79.2997 -0.0001 0.1051 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1103.93285050 Eh
Zero-point correction 0.112508 Eh
Thermal correction to Energy 0.120972 Eh
Thermal correction to Enthalpy 0.121917 Eh
Thermal correction to Gibbs Free Energy 0.078275 Eh
Sum of electronic and zero-point Energies -1103.820343 Eh
Sum of electronic and thermal Energies -1103.811878 Eh
Sum of electronic and thermal Enthalpies -1103.810934 Eh
Sum of electronic and thermal Free Energies -1103.854575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5919 0.0000 0.0056 0.5920

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1995 -59.1521 -79.2987 0.0000 -0.0103 0.0002

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