GENERAL INFO

Title: 000239584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153838
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: -662.268835949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2751 -0.9671 -1.0221 4.5007

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8356 -82.0756 -88.3028 -7.3350 -5.9624 -6.1682

JOB |

Energies

Energy Value Units
SCF Done: -662.268826796 Eh
Zero-point correction 0.173538 Eh
Thermal correction to Energy 0.185343 Eh
Thermal correction to Enthalpy 0.186287 Eh
Thermal correction to Gibbs Free Energy 0.135157 Eh
Sum of electronic and zero-point Energies -662.095289 Eh
Sum of electronic and thermal Energies -662.083484 Eh
Sum of electronic and thermal Enthalpies -662.082540 Eh
Sum of electronic and thermal Free Energies -662.133670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3143 1.0004 0.7997 4.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3585 -90.1250 -79.1110 -8.4683 -3.9335 -2.0023

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