GENERAL INFO

Title: 000106069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 6 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: -1649.29882382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0987 -3.3742 0.6033 12.5749

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.2324 -183.1357 -176.5267 42.9324 -10.3312 -0.6386

JOB |

Energies

Energy Value Units
SCF Done: -1649.29878810 Eh
Zero-point correction 0.371505 Eh
Thermal correction to Energy 0.399047 Eh
Thermal correction to Enthalpy 0.399992 Eh
Thermal correction to Gibbs Free Energy 0.307479 Eh
Sum of electronic and zero-point Energies -1648.927283 Eh
Sum of electronic and thermal Energies -1648.899741 Eh
Sum of electronic and thermal Enthalpies -1648.898796 Eh
Sum of electronic and thermal Free Energies -1648.991309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1180 3.2067 -0.9938 12.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-240.4687 -185.2914 -176.3212 -41.0820 9.1621 -0.4020

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