GENERAL INFO

Title: 000242628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16S2
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: -1376.33714335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4239 -0.8316 1.0960 2.7872

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9687 -112.9100 -114.5266 -0.6512 -4.4962 2.6170

JOB |

Energies

Energy Value Units
SCF Done: -1376.33711694 Eh
Zero-point correction 0.258774 Eh
Thermal correction to Energy 0.275412 Eh
Thermal correction to Enthalpy 0.276356 Eh
Thermal correction to Gibbs Free Energy 0.212496 Eh
Sum of electronic and zero-point Energies -1376.078343 Eh
Sum of electronic and thermal Energies -1376.061705 Eh
Sum of electronic and thermal Enthalpies -1376.060761 Eh
Sum of electronic and thermal Free Energies -1376.124621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4431 -1.0027 -0.8922 2.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4754 -113.7012 -113.1188 0.1213 -4.2058 -2.2171

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