GENERAL INFO

Title: 000152250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -1274.38829715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9093 2.7869 -1.1141 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4968 -86.4900 -98.7686 -5.6722 6.8435 4.0954

JOB |

Energies

Energy Value Units
SCF Done: -1274.38831251 Eh
Zero-point correction 0.156820 Eh
Thermal correction to Energy 0.170136 Eh
Thermal correction to Enthalpy 0.171080 Eh
Thermal correction to Gibbs Free Energy 0.115668 Eh
Sum of electronic and zero-point Energies -1274.231493 Eh
Sum of electronic and thermal Energies -1274.218177 Eh
Sum of electronic and thermal Enthalpies -1274.217233 Eh
Sum of electronic and thermal Free Energies -1274.272645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5980 2.2591 -2.2350 3.5571

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1983 -85.9342 -102.6722 -2.0161 3.7886 0.4349

Report data Creative Commons License
This HTML file Creative Commons License