GENERAL INFO

Title: 000248006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20N6O2S
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: -1725.48221988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0622 8.3863 3.3039 10.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8796 -243.9213 -194.3915 14.3132 -22.8724 1.3508

JOB |

Energies

Energy Value Units
SCF Done: -1725.48218805 Eh
Zero-point correction 0.380598 Eh
Thermal correction to Energy 0.410886 Eh
Thermal correction to Enthalpy 0.411830 Eh
Thermal correction to Gibbs Free Energy 0.314389 Eh
Sum of electronic and zero-point Energies -1725.101590 Eh
Sum of electronic and thermal Energies -1725.071302 Eh
Sum of electronic and thermal Enthalpies -1725.070358 Eh
Sum of electronic and thermal Free Energies -1725.167799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2321 -7.6471 6.4500 10.8624

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0071 -219.3171 -202.4115 33.5611 12.6058 20.8554

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