GENERAL INFO

Title: 000239503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9O3PS
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: -1274.38259304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8209 -2.4856 2.8609 3.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7926 -90.3361 -96.1456 -8.6806 6.6785 3.1128

JOB |

Energies

Energy Value Units
SCF Done: -1274.38255695 Eh
Zero-point correction 0.158348 Eh
Thermal correction to Energy 0.171057 Eh
Thermal correction to Enthalpy 0.172001 Eh
Thermal correction to Gibbs Free Energy 0.116827 Eh
Sum of electronic and zero-point Energies -1274.224209 Eh
Sum of electronic and thermal Energies -1274.211500 Eh
Sum of electronic and thermal Enthalpies -1274.210556 Eh
Sum of electronic and thermal Free Energies -1274.265730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6430 -3.7292 0.8524 3.8791

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1060 -93.8523 -89.6712 10.5560 -3.0636 -0.0626

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