GENERAL INFO

Title: 000194910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 O 5 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: -1232.01454405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1950 -0.7540 -1.7716 4.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9776 -69.7490 -78.0180 -0.0822 -9.8476 0.9833

JOB |

Energies

Energy Value Units
SCF Done: -1232.01454186 Eh
Zero-point correction 0.088582 Eh
Thermal correction to Energy 0.100672 Eh
Thermal correction to Enthalpy 0.101616 Eh
Thermal correction to Gibbs Free Energy 0.049455 Eh
Sum of electronic and zero-point Energies -1231.925959 Eh
Sum of electronic and thermal Energies -1231.913870 Eh
Sum of electronic and thermal Enthalpies -1231.912926 Eh
Sum of electronic and thermal Free Energies -1231.965087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0910 -0.6915 -2.0228 4.6158

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2057 -68.7908 -80.1556 0.4114 -8.0893 1.1998

Report data Creative Commons License
This HTML file Creative Commons License