GENERAL INFO

Title: 000247234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN2OPS
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: -1771.25417530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1371 0.0916 -2.4813 3.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4397 -104.8557 -117.1620 -1.9291 -5.8908 -2.9118

JOB |

Energies

Energy Value Units
SCF Done: -1771.25420408 Eh
Zero-point correction 0.203710 Eh
Thermal correction to Energy 0.220794 Eh
Thermal correction to Enthalpy 0.221738 Eh
Thermal correction to Gibbs Free Energy 0.155294 Eh
Sum of electronic and zero-point Energies -1771.050494 Eh
Sum of electronic and thermal Energies -1771.033410 Eh
Sum of electronic and thermal Enthalpies -1771.032466 Eh
Sum of electronic and thermal Free Energies -1771.098910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0849 0.0249 -2.5269 3.2760

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0528 -105.8139 -115.6661 -3.6831 -5.7637 -4.0085

Report data Creative Commons License
This HTML file Creative Commons License