GENERAL INFO

Title: 000281399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H19ClN6O4S
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: -2296.97172865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4110 5.2178 -2.2138 5.6829

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0177 -207.5468 -199.5663 -40.4989 -7.9579 3.5435

JOB |

Energies

Energy Value Units
SCF Done: -2296.97172754 Eh
Zero-point correction 0.372041 Eh
Thermal correction to Energy 0.403495 Eh
Thermal correction to Enthalpy 0.404439 Eh
Thermal correction to Gibbs Free Energy 0.302372 Eh
Sum of electronic and zero-point Energies -2296.599687 Eh
Sum of electronic and thermal Energies -2296.568232 Eh
Sum of electronic and thermal Enthalpies -2296.567288 Eh
Sum of electronic and thermal Free Energies -2296.669355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0647 2.5537 -4.9641 5.6831

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4349 -205.9509 -204.9158 -38.2344 23.7970 8.4162

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