GENERAL INFO

Title: 000296005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16P2S2
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: -2020.64663987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 -0.0002 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5153 -139.4365 -145.2314 1.5224 5.3388 12.5748

JOB |

Energies

Energy Value Units
SCF Done: -2020.64681668 Eh
Zero-point correction 0.259438 Eh
Thermal correction to Energy 0.279703 Eh
Thermal correction to Enthalpy 0.280648 Eh
Thermal correction to Gibbs Free Energy 0.208055 Eh
Sum of electronic and zero-point Energies -2020.387378 Eh
Sum of electronic and thermal Energies -2020.367113 Eh
Sum of electronic and thermal Enthalpies -2020.366169 Eh
Sum of electronic and thermal Free Energies -2020.438762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0528 -153.2969 -131.8315 -4.7062 3.0826 5.9708

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