GENERAL INFO

Title: 000003082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 1 O 3 P 1 S 2
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: -1614.70042996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3713 -2.9917 1.5380 5.5158

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4019 -85.0547 -102.2696 2.7473 3.9117 -3.8678

JOB |

Energies

Energy Value Units
SCF Done: -1614.70038038 Eh
Zero-point correction 0.178604 Eh
Thermal correction to Energy 0.195686 Eh
Thermal correction to Enthalpy 0.196630 Eh
Thermal correction to Gibbs Free Energy 0.131295 Eh
Sum of electronic and zero-point Energies -1614.521776 Eh
Sum of electronic and thermal Energies -1614.504694 Eh
Sum of electronic and thermal Enthalpies -1614.503750 Eh
Sum of electronic and thermal Free Energies -1614.569086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7880 -3.9292 -0.7923 5.5150

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0789 -84.4916 -102.2586 -3.3682 4.0784 0.4897

Report data Creative Commons License
This HTML file Creative Commons License