GENERAL INFO

Title: 000250728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9N3O2
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: -662.223567094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6329 5.5166 2.6761 9.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9065 -70.2331 -81.8485 15.6632 8.2164 6.7380

JOB |

Energies

Energy Value Units
SCF Done: -662.223554867 Eh
Zero-point correction 0.172501 Eh
Thermal correction to Energy 0.184913 Eh
Thermal correction to Enthalpy 0.185857 Eh
Thermal correction to Gibbs Free Energy 0.133604 Eh
Sum of electronic and zero-point Energies -662.051054 Eh
Sum of electronic and thermal Energies -662.038642 Eh
Sum of electronic and thermal Enthalpies -662.037698 Eh
Sum of electronic and thermal Free Energies -662.089951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1619 -5.5041 -0.0020 9.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6657 -65.5363 -84.9284 -16.5099 -0.0304 0.0382

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