GENERAL INFO

Title: 000298841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H19O2PS2
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: -1603.21964293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9881 0.8513 4.0754 4.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7126 -96.8606 -114.0391 -1.5905 5.4349 -2.6704

JOB |

Energies

Energy Value Units
SCF Done: -1603.21949444 Eh
Zero-point correction 0.263464 Eh
Thermal correction to Energy 0.282149 Eh
Thermal correction to Enthalpy 0.283093 Eh
Thermal correction to Gibbs Free Energy 0.213650 Eh
Sum of electronic and zero-point Energies -1602.956031 Eh
Sum of electronic and thermal Energies -1602.937346 Eh
Sum of electronic and thermal Enthalpies -1602.936402 Eh
Sum of electronic and thermal Free Energies -1603.005845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4273 0.2560 -4.0270 4.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3322 -96.8510 -109.7858 2.3712 6.0898 -0.2997

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