GENERAL INFO

Title: 000280898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N6O4
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: -978.307267463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2502 -1.2876 -2.0891 2.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2266 -94.2779 -114.6264 8.2273 14.6372 -0.2653

JOB |

Energies

Energy Value Units
SCF Done: -978.307320207 Eh
Zero-point correction 0.230599 Eh
Thermal correction to Energy 0.247462 Eh
Thermal correction to Enthalpy 0.248406 Eh
Thermal correction to Gibbs Free Energy 0.185606 Eh
Sum of electronic and zero-point Energies -978.076721 Eh
Sum of electronic and thermal Energies -978.059859 Eh
Sum of electronic and thermal Enthalpies -978.058915 Eh
Sum of electronic and thermal Free Energies -978.121714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4306 2.2931 0.8008 2.4668

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3868 -104.6919 -107.2809 -16.8499 -7.4336 -11.4825

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