GENERAL INFO

Title: 000219179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O3S
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: -1272.57448811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6721 -7.5976 -0.4645 10.8074

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9612 -122.9153 -124.0420 5.9388 -8.2700 -3.0113

JOB |

Energies

Energy Value Units
SCF Done: -1272.57448902 Eh
Zero-point correction 0.233774 Eh
Thermal correction to Energy 0.251233 Eh
Thermal correction to Enthalpy 0.252177 Eh
Thermal correction to Gibbs Free Energy 0.188305 Eh
Sum of electronic and zero-point Energies -1272.340715 Eh
Sum of electronic and thermal Energies -1272.323256 Eh
Sum of electronic and thermal Enthalpies -1272.322312 Eh
Sum of electronic and thermal Free Energies -1272.386184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8300 7.4407 -0.3522 10.8073

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2146 -122.0910 -123.2258 4.9366 8.9084 2.4890

Report data Creative Commons License
This HTML file Creative Commons License