GENERAL INFO

Title: 000212302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28ClN3OS
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: -1989.11988936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5049 1.4894 -0.1513 2.1227

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.0755 -196.6544 -172.6038 -15.7409 -6.7147 8.8252

JOB |

Energies

Energy Value Units
SCF Done: -1989.11979531 Eh
Zero-point correction 0.467608 Eh
Thermal correction to Energy 0.494405 Eh
Thermal correction to Enthalpy 0.495350 Eh
Thermal correction to Gibbs Free Energy 0.406577 Eh
Sum of electronic and zero-point Energies -1988.652187 Eh
Sum of electronic and thermal Energies -1988.625390 Eh
Sum of electronic and thermal Enthalpies -1988.624446 Eh
Sum of electronic and thermal Free Energies -1988.713219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4170 -1.5786 0.0869 2.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1045 -194.6611 -171.9992 15.4118 5.6987 9.4169

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