GENERAL INFO

Title: 000087764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 O 1 P 1 S 3
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: -2075.89445545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0774 -4.1890 -3.2595 5.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0177 -135.2644 -127.6079 2.0586 12.5414 -3.7281

JOB |

Energies

Energy Value Units
SCF Done: -2075.89443599 Eh
Zero-point correction 0.240596 Eh
Thermal correction to Energy 0.259417 Eh
Thermal correction to Enthalpy 0.260361 Eh
Thermal correction to Gibbs Free Energy 0.191186 Eh
Sum of electronic and zero-point Energies -2075.653840 Eh
Sum of electronic and thermal Energies -2075.635019 Eh
Sum of electronic and thermal Enthalpies -2075.634075 Eh
Sum of electronic and thermal Free Energies -2075.703250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8885 4.4396 2.2149 5.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6258 -128.8022 -131.1505 -4.5959 -8.9635 4.3745

Report data Creative Commons License
This HTML file Creative Commons License