GENERAL INFO

Title: 000225344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15O2PS2
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: -1562.75682093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4319 -0.8687 0.3660 5.5130

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7122 -95.9586 -99.4734 5.6488 -2.5366 -2.2366

JOB |

Energies

Energy Value Units
SCF Done: -1562.75676728 Eh
Zero-point correction 0.213468 Eh
Thermal correction to Energy 0.228990 Eh
Thermal correction to Enthalpy 0.229934 Eh
Thermal correction to Gibbs Free Energy 0.170604 Eh
Sum of electronic and zero-point Energies -1562.543300 Eh
Sum of electronic and thermal Energies -1562.527778 Eh
Sum of electronic and thermal Enthalpies -1562.526834 Eh
Sum of electronic and thermal Free Energies -1562.586164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4416 0.8802 -0.1408 5.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7605 -95.0052 -100.2841 -5.3957 1.0782 -1.2370

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