GENERAL INFO

Title: 000065067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38693
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: -1655.35233413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7803 0.0055 0.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6280 -99.0547 -117.6620 0.0000 -0.0008 -0.0946

JOB |

Energies

Energy Value Units
SCF Done: -1655.35233451 Eh
Zero-point correction 0.157762 Eh
Thermal correction to Energy 0.171080 Eh
Thermal correction to Enthalpy 0.172024 Eh
Thermal correction to Gibbs Free Energy 0.115167 Eh
Sum of electronic and zero-point Energies -1655.194573 Eh
Sum of electronic and thermal Energies -1655.181255 Eh
Sum of electronic and thermal Enthalpies -1655.180311 Eh
Sum of electronic and thermal Free Energies -1655.237168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.7803 0.0009 0.7803

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6280 -98.8994 -117.6624 0.0000 0.0000 -0.0002

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