GENERAL INFO

Title: 000159563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 20 N 6 O 3
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: -1326.55568589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8606 -5.2759 -0.6387 6.5686

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.3320 -130.4705 -165.5754 9.4781 -4.1705 1.8788

JOB |

Energies

Energy Value Units
SCF Done: -1326.55566255 Eh
Zero-point correction 0.375869 Eh
Thermal correction to Energy 0.402329 Eh
Thermal correction to Enthalpy 0.403273 Eh
Thermal correction to Gibbs Free Energy 0.316416 Eh
Sum of electronic and zero-point Energies -1326.179793 Eh
Sum of electronic and thermal Energies -1326.153334 Eh
Sum of electronic and thermal Enthalpies -1326.152390 Eh
Sum of electronic and thermal Free Energies -1326.239247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9799 -5.8295 0.5273 6.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8541 -136.3765 -165.8760 -16.4521 -3.9726 -2.9230

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