GENERAL INFO

Title: 000032924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 O 2 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: -1165.99104484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -2.1904 -0.3347 2.2158

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4173 -93.9219 -77.0318 -0.0107 0.0045 1.0801

JOB |

Energies

Energy Value Units
SCF Done: -1165.99085078 Eh
Zero-point correction 0.234280 Eh
Thermal correction to Energy 0.248868 Eh
Thermal correction to Enthalpy 0.249813 Eh
Thermal correction to Gibbs Free Energy 0.191442 Eh
Sum of electronic and zero-point Energies -1165.756570 Eh
Sum of electronic and thermal Energies -1165.741982 Eh
Sum of electronic and thermal Enthalpies -1165.741038 Eh
Sum of electronic and thermal Free Energies -1165.799409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -1.3132 -1.7872 2.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4180 -78.2295 -91.4979 -0.0013 0.0086 -5.3863

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