GENERAL INFO

Title: 000076638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48632
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: -1103.95530770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1358 0.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4137 -63.3192 -78.9067 5.8030 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1103.95528482 Eh
Zero-point correction 0.111789 Eh
Thermal correction to Energy 0.120384 Eh
Thermal correction to Enthalpy 0.121329 Eh
Thermal correction to Gibbs Free Energy 0.076567 Eh
Sum of electronic and zero-point Energies -1103.843496 Eh
Sum of electronic and thermal Energies -1103.834901 Eh
Sum of electronic and thermal Enthalpies -1103.833956 Eh
Sum of electronic and thermal Free Energies -1103.878717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1360 0.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4287 -62.3044 -78.9070 5.0438 0.0000 -0.0001

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