GENERAL INFO

Title: 000149296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 4 O 2 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: -1577.98505408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4463 -0.0642 1.8864 7.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.5395 -151.3939 -164.4295 44.6886 -5.9349 7.9505

JOB |

Energies

Energy Value Units
SCF Done: -1577.98503096 Eh
Zero-point correction 0.367165 Eh
Thermal correction to Energy 0.393588 Eh
Thermal correction to Enthalpy 0.394532 Eh
Thermal correction to Gibbs Free Energy 0.308173 Eh
Sum of electronic and zero-point Energies -1577.617866 Eh
Sum of electronic and thermal Energies -1577.591443 Eh
Sum of electronic and thermal Enthalpies -1577.590499 Eh
Sum of electronic and thermal Free Energies -1577.676858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3260 1.3861 -1.8469 7.6813

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.7292 -137.7999 -166.2234 -28.8107 -11.3291 -3.9201

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