GENERAL INFO

Title: 000213513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13ClN2O3S
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: -1961.64933150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3114 -2.4672 -1.2951 3.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0366 -177.8696 -154.6805 -2.2558 -4.1141 12.8735

JOB |

Energies

Energy Value Units
SCF Done: -1961.64929732 Eh
Zero-point correction 0.281686 Eh
Thermal correction to Energy 0.304468 Eh
Thermal correction to Enthalpy 0.305412 Eh
Thermal correction to Gibbs Free Energy 0.226371 Eh
Sum of electronic and zero-point Energies -1961.367612 Eh
Sum of electronic and thermal Energies -1961.344829 Eh
Sum of electronic and thermal Enthalpies -1961.343885 Eh
Sum of electronic and thermal Free Energies -1961.422926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7837 1.8671 -2.5374 3.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2403 -165.6374 -170.1975 3.0030 -12.8192 -12.7475

Report data Creative Commons License
This HTML file Creative Commons License