GENERAL INFO

Title: 000077652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1337.10868509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0496 -2.8088 -0.6810 2.8906

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5593 -106.7757 -107.8805 0.2069 -7.8249 -0.1413

JOB |

Energies

Energy Value Units
SCF Done: -1337.10868190 Eh
Zero-point correction 0.234219 Eh
Thermal correction to Energy 0.249673 Eh
Thermal correction to Enthalpy 0.250617 Eh
Thermal correction to Gibbs Free Energy 0.189308 Eh
Sum of electronic and zero-point Energies -1336.874462 Eh
Sum of electronic and thermal Energies -1336.859009 Eh
Sum of electronic and thermal Enthalpies -1336.858064 Eh
Sum of electronic and thermal Free Energies -1336.919374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1038 2.8243 0.6092 2.8911

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4022 -105.2142 -108.0141 -0.5407 7.6686 -0.2895

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