GENERAL INFO

Title: 000213953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H19ClN2O3S
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: -2079.23276153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0224 1.2935 6.4106 8.2458

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4451 -176.6790 -202.5976 -0.0851 17.2842 10.0913

JOB |

Energies

Energy Value Units
SCF Done: -2079.23271275 Eh
Zero-point correction 0.364598 Eh
Thermal correction to Energy 0.390470 Eh
Thermal correction to Enthalpy 0.391414 Eh
Thermal correction to Gibbs Free Energy 0.306732 Eh
Sum of electronic and zero-point Energies -2078.868114 Eh
Sum of electronic and thermal Energies -2078.842243 Eh
Sum of electronic and thermal Enthalpies -2078.841298 Eh
Sum of electronic and thermal Free Energies -2078.925980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0533 -2.9711 5.8001 8.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0963 -173.9274 -207.7086 4.2151 -16.4829 0.3314

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