GENERAL INFO

Title: 000273240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O2
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: -623.029588985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4195 -5.2916 -0.0004 6.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9476 -76.6626 -75.4537 -8.1633 -0.0004 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -623.029590601 Eh
Zero-point correction 0.145698 Eh
Thermal correction to Energy 0.156344 Eh
Thermal correction to Enthalpy 0.157288 Eh
Thermal correction to Gibbs Free Energy 0.108744 Eh
Sum of electronic and zero-point Energies -622.883892 Eh
Sum of electronic and thermal Energies -622.873247 Eh
Sum of electronic and thermal Enthalpies -622.872303 Eh
Sum of electronic and thermal Free Energies -622.920847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4053 -5.3008 0.0010 6.3003

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0175 -76.5661 -75.4537 8.1590 -0.0015 0.0009

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