GENERAL INFO

Title: 000181963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1617.23915490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3373 4.0400 1.7910 4.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9768 -170.6863 -169.8016 -25.3863 -5.2860 3.0022

JOB |

Energies

Energy Value Units
SCF Done: -1617.23900361 Eh
Zero-point correction 0.395333 Eh
Thermal correction to Energy 0.422267 Eh
Thermal correction to Enthalpy 0.423212 Eh
Thermal correction to Gibbs Free Energy 0.337549 Eh
Sum of electronic and zero-point Energies -1616.843670 Eh
Sum of electronic and thermal Energies -1616.816736 Eh
Sum of electronic and thermal Enthalpies -1616.815792 Eh
Sum of electronic and thermal Free Energies -1616.901455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4984 -4.4011 0.1823 4.4330

Quadrupole moment

XX YY ZZ XY XZ YZ
-215.7824 -160.4504 -171.7868 -14.5812 -4.1510 -1.6663

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