GENERAL INFO

Title: 000282547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19N3O2S
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: -1560.73003169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7500 -1.4830 1.7341 9.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.0362 -157.8269 -166.5493 -20.5958 25.7954 -0.8172

JOB |

Energies

Energy Value Units
SCF Done: -1560.72996612 Eh
Zero-point correction 0.357203 Eh
Thermal correction to Energy 0.381697 Eh
Thermal correction to Enthalpy 0.382642 Eh
Thermal correction to Gibbs Free Energy 0.298037 Eh
Sum of electronic and zero-point Energies -1560.372763 Eh
Sum of electronic and thermal Energies -1560.348269 Eh
Sum of electronic and thermal Enthalpies -1560.347324 Eh
Sum of electronic and thermal Free Energies -1560.431930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7084 1.1965 2.1197 9.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9544 -158.1480 -167.4503 -16.3059 -28.0865 1.6793

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