GENERAL INFO

Title: 000298392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H23O2PS2
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: -1681.72233455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7917 0.2634 1.2670 1.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9856 -108.9790 -125.5606 -0.8302 -2.5138 0.9519

JOB |

Energies

Energy Value Units
SCF Done: -1681.72227373 Eh
Zero-point correction 0.317270 Eh
Thermal correction to Energy 0.338731 Eh
Thermal correction to Enthalpy 0.339675 Eh
Thermal correction to Gibbs Free Energy 0.264324 Eh
Sum of electronic and zero-point Energies -1681.405004 Eh
Sum of electronic and thermal Energies -1681.383543 Eh
Sum of electronic and thermal Enthalpies -1681.382599 Eh
Sum of electronic and thermal Free Energies -1681.457950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7394 1.3122 0.1852 1.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3165 -122.6071 -110.4785 -3.8918 -0.5900 -4.0853

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