GENERAL INFO

Title: 000290526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20ClN3O4S
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: -2171.59869484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0172 -4.5720 -0.0441 4.6840

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.5072 -210.8196 -180.9864 29.2315 4.3869 11.0956

JOB |

Energies

Energy Value Units
SCF Done: -2171.59868290 Eh
Zero-point correction 0.376248 Eh
Thermal correction to Energy 0.406515 Eh
Thermal correction to Enthalpy 0.407460 Eh
Thermal correction to Gibbs Free Energy 0.311882 Eh
Sum of electronic and zero-point Energies -2171.222434 Eh
Sum of electronic and thermal Energies -2171.192168 Eh
Sum of electronic and thermal Enthalpies -2171.191223 Eh
Sum of electronic and thermal Free Energies -2171.286801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2128 -4.1621 -2.1395 4.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3717 -188.7430 -192.1505 -28.9646 -9.9346 -11.9755

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