GENERAL INFO

Title: 000150123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100142
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: -1617.22297446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5988 -0.7219 0.1992 4.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.8212 -162.5074 -157.9279 -8.4301 -4.1870 -2.5028

JOB |

Energies

Energy Value Units
SCF Done: -1617.22295811 Eh
Zero-point correction 0.394644 Eh
Thermal correction to Energy 0.422121 Eh
Thermal correction to Enthalpy 0.423066 Eh
Thermal correction to Gibbs Free Energy 0.334499 Eh
Sum of electronic and zero-point Energies -1616.828314 Eh
Sum of electronic and thermal Energies -1616.800837 Eh
Sum of electronic and thermal Enthalpies -1616.799893 Eh
Sum of electronic and thermal Free Energies -1616.888459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6370 -0.3819 -0.2373 4.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.1196 -158.5288 -161.6902 1.7739 -8.2538 -2.4688

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