GENERAL INFO

Title: 000144737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 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: -1656.59404037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5455 0.0003 -2.2345 4.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9966 -98.3910 -114.1963 -0.0014 9.2482 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1656.59407849 Eh
Zero-point correction 0.184704 Eh
Thermal correction to Energy 0.197806 Eh
Thermal correction to Enthalpy 0.198750 Eh
Thermal correction to Gibbs Free Energy 0.144394 Eh
Sum of electronic and zero-point Energies -1656.409374 Eh
Sum of electronic and thermal Energies -1656.396272 Eh
Sum of electronic and thermal Enthalpies -1656.395328 Eh
Sum of electronic and thermal Free Energies -1656.449685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6421 0.0000 2.0727 4.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8148 -98.3908 -113.0386 0.0002 7.5532 -0.0013

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