GENERAL INFO

Title: 000260873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15ClN4O2S
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: -1959.01458924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7609 0.6536 1.6751 2.5167

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4346 -160.9406 -174.6730 -6.5257 6.3421 18.3122

JOB |

Energies

Energy Value Units
SCF Done: -1959.01454916 Eh
Zero-point correction 0.306664 Eh
Thermal correction to Energy 0.330463 Eh
Thermal correction to Enthalpy 0.331408 Eh
Thermal correction to Gibbs Free Energy 0.249541 Eh
Sum of electronic and zero-point Energies -1958.707885 Eh
Sum of electronic and thermal Energies -1958.684086 Eh
Sum of electronic and thermal Enthalpies -1958.683142 Eh
Sum of electronic and thermal Free Energies -1958.765008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4438 1.3121 1.5886 2.5159

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6181 -152.6761 -177.8130 -8.0094 11.3470 14.1205

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