GENERAL INFO

Title: 000103183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -1415.62080666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8310 -2.7498 -0.2031 2.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5574 -120.7451 -119.9892 -0.0067 -7.8045 0.3034

JOB |

Energies

Energy Value Units
SCF Done: -1415.62060656 Eh
Zero-point correction 0.288327 Eh
Thermal correction to Energy 0.306459 Eh
Thermal correction to Enthalpy 0.307403 Eh
Thermal correction to Gibbs Free Energy 0.241604 Eh
Sum of electronic and zero-point Energies -1415.332280 Eh
Sum of electronic and thermal Energies -1415.314148 Eh
Sum of electronic and thermal Enthalpies -1415.313204 Eh
Sum of electronic and thermal Free Energies -1415.379003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7116 2.6904 0.7422 2.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0078 -119.4886 -120.4031 -2.0473 7.0785 0.4001

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