GENERAL INFO

Title: 000250014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4O3
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: -716.388819680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0861 -0.5165 3.2352 3.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4093 -78.4654 -82.9625 15.9187 -10.0704 3.0545

JOB |

Energies

Energy Value Units
SCF Done: -716.388838360 Eh
Zero-point correction 0.177143 Eh
Thermal correction to Energy 0.191421 Eh
Thermal correction to Enthalpy 0.192365 Eh
Thermal correction to Gibbs Free Energy 0.135579 Eh
Sum of electronic and zero-point Energies -716.211695 Eh
Sum of electronic and thermal Energies -716.197417 Eh
Sum of electronic and thermal Enthalpies -716.196473 Eh
Sum of electronic and thermal Free Energies -716.253260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5130 1.9475 2.5854 3.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4719 -69.1377 -80.4345 10.5238 4.4340 -3.9244

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