GENERAL INFO

Title: 000245149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148738
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: -1725.48404010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.6409 9.1286 -4.7053 14.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.4146 -177.8607 -194.3899 8.2485 -6.3662 10.4430

JOB |

Energies

Energy Value Units
SCF Done: -1725.48394790 Eh
Zero-point correction 0.380364 Eh
Thermal correction to Energy 0.410741 Eh
Thermal correction to Enthalpy 0.411685 Eh
Thermal correction to Gibbs Free Energy 0.312043 Eh
Sum of electronic and zero-point Energies -1725.103584 Eh
Sum of electronic and thermal Energies -1725.073207 Eh
Sum of electronic and thermal Enthalpies -1725.072263 Eh
Sum of electronic and thermal Free Energies -1725.171904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1981 9.4339 2.3229 14.0853

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.0187 -182.7761 -191.0329 -7.1974 -4.4801 -14.5562

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