GENERAL INFO

Title: 000120992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 1 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: -1368.87203596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5743 -4.9360 -1.0544 8.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0102 -104.0089 -104.1171 -8.1808 0.9959 -4.1775

JOB |

Energies

Energy Value Units
SCF Done: -1368.87199559 Eh
Zero-point correction 0.198406 Eh
Thermal correction to Energy 0.215331 Eh
Thermal correction to Enthalpy 0.216276 Eh
Thermal correction to Gibbs Free Energy 0.149987 Eh
Sum of electronic and zero-point Energies -1368.673590 Eh
Sum of electronic and thermal Energies -1368.656664 Eh
Sum of electronic and thermal Enthalpies -1368.655720 Eh
Sum of electronic and thermal Free Energies -1368.722008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1484 -5.5500 0.2951 8.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0919 -104.0762 -102.0466 -4.4835 2.0635 -3.6500

Report data Creative Commons License
This HTML file Creative Commons License