GENERAL INFO

Title: 000272323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17ClN2O2S
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: -1888.71696076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7980 -0.8321 -5.0088 5.7973

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7808 -133.5246 -178.1478 23.0467 -4.0605 -0.8204

JOB |

Energies

Energy Value Units
SCF Done: -1888.71694532 Eh
Zero-point correction 0.317745 Eh
Thermal correction to Energy 0.341698 Eh
Thermal correction to Enthalpy 0.342643 Eh
Thermal correction to Gibbs Free Energy 0.260049 Eh
Sum of electronic and zero-point Energies -1888.399201 Eh
Sum of electronic and thermal Energies -1888.375247 Eh
Sum of electronic and thermal Enthalpies -1888.374303 Eh
Sum of electronic and thermal Free Energies -1888.456897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1115 2.9833 -3.8774 5.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8981 -148.5833 -178.5853 19.1750 3.7137 3.9016

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