GENERAL INFO

Title: 000157751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 S 3
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: -1655.34773233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0225 -0.0001 0.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4205 -92.6541 -117.5970 -0.0001 0.0003 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1655.34773233 Eh
Zero-point correction 0.157938 Eh
Thermal correction to Energy 0.171181 Eh
Thermal correction to Enthalpy 0.172125 Eh
Thermal correction to Gibbs Free Energy 0.115145 Eh
Sum of electronic and zero-point Energies -1655.189794 Eh
Sum of electronic and thermal Energies -1655.176551 Eh
Sum of electronic and thermal Enthalpies -1655.175607 Eh
Sum of electronic and thermal Free Energies -1655.232588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0225 0.0001 0.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4205 -92.6522 -117.5970 -0.0002 -0.0003 0.0001

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