GENERAL INFO

Title: 000085019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -1335.86876534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0016 -0.0012 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1024 -99.9467 -113.0602 0.0119 -3.9215 0.0164

JOB |

Energies

Energy Value Units
SCF Done: -1335.86876971 Eh
Zero-point correction 0.206493 Eh
Thermal correction to Energy 0.220016 Eh
Thermal correction to Enthalpy 0.220960 Eh
Thermal correction to Gibbs Free Energy 0.163654 Eh
Sum of electronic and zero-point Energies -1335.662277 Eh
Sum of electronic and thermal Energies -1335.648754 Eh
Sum of electronic and thermal Enthalpies -1335.647810 Eh
Sum of electronic and thermal Free Energies -1335.705116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0012 0.0016 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1845 -112.9782 -99.9466 -4.1641 -0.0001 0.0212

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