GENERAL INFO

Title: 000036561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 O 2 P 1 S 2
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: -1603.22204463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3845 -1.6693 0.1805 1.7225

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1978 -99.9846 -113.1567 0.3266 -1.4873 -1.5556

JOB |

Energies

Energy Value Units
SCF Done: -1603.22195582 Eh
Zero-point correction 0.259833 Eh
Thermal correction to Energy 0.277637 Eh
Thermal correction to Enthalpy 0.278581 Eh
Thermal correction to Gibbs Free Energy 0.213700 Eh
Sum of electronic and zero-point Energies -1602.962122 Eh
Sum of electronic and thermal Energies -1602.944319 Eh
Sum of electronic and thermal Enthalpies -1602.943375 Eh
Sum of electronic and thermal Free Energies -1603.008256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3850 -1.6792 -0.0550 1.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1631 -98.8721 -113.3385 0.3727 -1.3277 0.4263

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