GENERAL INFO

Title: 000174623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: -1318.40825688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0730 -0.3106 0.4289 0.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6429 -91.5358 -109.2588 -0.4066 0.0164 1.0425

JOB |

Energies

Energy Value Units
SCF Done: -1318.40822184 Eh
Zero-point correction 0.270808 Eh
Thermal correction to Energy 0.290386 Eh
Thermal correction to Enthalpy 0.291330 Eh
Thermal correction to Gibbs Free Energy 0.217296 Eh
Sum of electronic and zero-point Energies -1318.137413 Eh
Sum of electronic and thermal Energies -1318.117836 Eh
Sum of electronic and thermal Enthalpies -1318.116892 Eh
Sum of electronic and thermal Free Energies -1318.190926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1367 0.3331 -0.3957 0.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8136 -91.6985 -108.7719 0.4871 0.0555 2.9181

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