GENERAL INFO

Title: 000009012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8363
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: -1337.10500239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0032 2.1732 0.0269 2.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6174 -110.0064 -108.1189 0.0232 0.3846 -0.0322

JOB |

Energies

Energy Value Units
SCF Done: -1337.10500641 Eh
Zero-point correction 0.236111 Eh
Thermal correction to Energy 0.251848 Eh
Thermal correction to Enthalpy 0.252793 Eh
Thermal correction to Gibbs Free Energy 0.187630 Eh
Sum of electronic and zero-point Energies -1336.868895 Eh
Sum of electronic and thermal Energies -1336.853158 Eh
Sum of electronic and thermal Enthalpies -1336.852214 Eh
Sum of electronic and thermal Free Energies -1336.917376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 2.1734 0.0058 2.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6221 -109.3265 -108.1136 -0.0181 0.4969 0.0037

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