GENERAL INFO

Title: 000081289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 2
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: -622.877382124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3037 -2.8944 0.0003 8.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4505 -73.0392 -75.8838 1.2596 0.0001 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -622.877379804 Eh
Zero-point correction 0.144127 Eh
Thermal correction to Energy 0.153873 Eh
Thermal correction to Enthalpy 0.154817 Eh
Thermal correction to Gibbs Free Energy 0.108266 Eh
Sum of electronic and zero-point Energies -622.733252 Eh
Sum of electronic and thermal Energies -622.723507 Eh
Sum of electronic and thermal Enthalpies -622.722563 Eh
Sum of electronic and thermal Free Energies -622.769114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2896 2.9346 0.0003 8.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7021 -72.9984 -75.8838 1.2284 -0.0010 -0.0008

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