GENERAL INFO

Title: 000249106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N4O2
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: -680.676876896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3440 0.3472 1.3942 4.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4074 -85.2737 -79.4819 20.8216 -1.5533 2.3949

JOB |

Energies

Energy Value Units
SCF Done: -680.676901057 Eh
Zero-point correction 0.205761 Eh
Thermal correction to Energy 0.219692 Eh
Thermal correction to Enthalpy 0.220636 Eh
Thermal correction to Gibbs Free Energy 0.164609 Eh
Sum of electronic and zero-point Energies -680.471140 Eh
Sum of electronic and thermal Energies -680.457209 Eh
Sum of electronic and thermal Enthalpies -680.456265 Eh
Sum of electronic and thermal Free Energies -680.512292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3963 -0.3306 1.2236 4.5754

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3006 -79.4071 -81.5040 20.6027 8.4926 -2.4327

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