GENERAL INFO

Title: 000120945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 3 P 1 S 1
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: -1319.62018504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3216 0.1589 1.7388 2.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6222 -94.0949 -111.8681 -0.1289 0.9144 1.8504

JOB |

Energies

Energy Value Units
SCF Done: -1319.62002813 Eh
Zero-point correction 0.292941 Eh
Thermal correction to Energy 0.312645 Eh
Thermal correction to Enthalpy 0.313590 Eh
Thermal correction to Gibbs Free Energy 0.241498 Eh
Sum of electronic and zero-point Energies -1319.327087 Eh
Sum of electronic and thermal Energies -1319.307383 Eh
Sum of electronic and thermal Enthalpies -1319.306439 Eh
Sum of electronic and thermal Free Energies -1319.378530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3473 0.3728 -1.6850 2.1894

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6644 -93.1997 -112.0573 3.4545 -0.2822 2.2333

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