GENERAL INFO

Title: 000239359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4O3
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: -908.034216957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0350 1.0164 -1.5238 2.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9546 -113.4252 -115.0612 16.0993 10.2213 0.2631

JOB |

Energies

Energy Value Units
SCF Done: -908.034231548 Eh
Zero-point correction 0.232385 Eh
Thermal correction to Energy 0.249512 Eh
Thermal correction to Enthalpy 0.250456 Eh
Thermal correction to Gibbs Free Energy 0.184831 Eh
Sum of electronic and zero-point Energies -907.801846 Eh
Sum of electronic and thermal Energies -907.784720 Eh
Sum of electronic and thermal Enthalpies -907.783775 Eh
Sum of electronic and thermal Free Energies -907.849400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0613 0.9266 -1.5624 2.1038

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0248 -112.7674 -115.1641 17.8583 9.1267 0.5017

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