GENERAL INFO

Title: 000114666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 Cl 5 N 1 O 4 S 1
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: -3977.20502761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2168 -4.1522 1.5153 4.5845

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.3618 -236.8465 -236.8548 5.2319 8.7408 0.5165

JOB |

Energies

Energy Value Units
SCF Done: -3977.20492996 Eh
Zero-point correction 0.364867 Eh
Thermal correction to Energy 0.398061 Eh
Thermal correction to Enthalpy 0.399006 Eh
Thermal correction to Gibbs Free Energy 0.291241 Eh
Sum of electronic and zero-point Energies -3976.840063 Eh
Sum of electronic and thermal Energies -3976.806869 Eh
Sum of electronic and thermal Enthalpies -3976.805924 Eh
Sum of electronic and thermal Free Energies -3976.913689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3074 0.3401 -1.5336 4.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7400 -240.0686 -237.4748 5.3810 3.0594 -8.8880

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