GENERAL INFO

Title: 000028862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 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: -1008.96791790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4285 -1.9152 -2.6277 4.0584

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9862 -60.1997 -58.1182 7.1844 5.5644 1.2280

JOB |

Energies

Energy Value Units
SCF Done: -1008.96785893 Eh
Zero-point correction 0.119461 Eh
Thermal correction to Energy 0.130231 Eh
Thermal correction to Enthalpy 0.131175 Eh
Thermal correction to Gibbs Free Energy 0.082240 Eh
Sum of electronic and zero-point Energies -1008.848398 Eh
Sum of electronic and thermal Energies -1008.837628 Eh
Sum of electronic and thermal Enthalpies -1008.836684 Eh
Sum of electronic and thermal Free Energies -1008.885619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8228 -0.0590 -3.6254 4.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9409 -58.6332 -62.1493 3.9916 6.8977 2.6130

Report data Creative Commons License
This HTML file Creative Commons License