GENERAL INFO

Title: 000269727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22N4S
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: -1390.92142391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0060 2.9313 2.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3338 -140.1305 -159.9458 -9.4136 0.0082 0.0096

JOB |

Energies

Energy Value Units
SCF Done: -1390.92142421 Eh
Zero-point correction 0.381383 Eh
Thermal correction to Energy 0.404155 Eh
Thermal correction to Enthalpy 0.405099 Eh
Thermal correction to Gibbs Free Energy 0.323183 Eh
Sum of electronic and zero-point Energies -1390.540041 Eh
Sum of electronic and thermal Energies -1390.517269 Eh
Sum of electronic and thermal Enthalpies -1390.516325 Eh
Sum of electronic and thermal Free Energies -1390.598241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0062 -2.9312 2.9312

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9284 -140.5372 -159.2477 8.6209 0.0096 0.0120

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