GENERAL INFO

Title: 000236318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O2
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: -625.282337885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9818 -0.4135 -0.0217 8.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0132 -69.2062 -76.7278 -7.4680 0.0612 -0.0025

JOB |

Energies

Energy Value Units
SCF Done: -625.282339969 Eh
Zero-point correction 0.188748 Eh
Thermal correction to Energy 0.201703 Eh
Thermal correction to Enthalpy 0.202647 Eh
Thermal correction to Gibbs Free Energy 0.148097 Eh
Sum of electronic and zero-point Energies -625.093592 Eh
Sum of electronic and thermal Energies -625.080637 Eh
Sum of electronic and thermal Enthalpies -625.079693 Eh
Sum of electronic and thermal Free Energies -625.134243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9735 0.5681 -0.0315 8.9915

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7739 -69.4550 -76.7279 -7.9633 0.0059 -0.0132

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