GENERAL INFO

Title: 000258301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H5N3O2
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: -659.685818090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1004 -0.0083 -2.9250 3.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3004 -93.0077 -71.5102 0.0277 5.7844 0.0727

JOB |

Energies

Energy Value Units
SCF Done: -659.685820155 Eh
Zero-point correction 0.123909 Eh
Thermal correction to Energy 0.135157 Eh
Thermal correction to Enthalpy 0.136102 Eh
Thermal correction to Gibbs Free Energy 0.085540 Eh
Sum of electronic and zero-point Energies -659.561911 Eh
Sum of electronic and thermal Energies -659.550663 Eh
Sum of electronic and thermal Enthalpies -659.549719 Eh
Sum of electronic and thermal Free Energies -659.600281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1139 -0.0707 2.9190 3.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9612 -92.9949 -71.5801 -0.1594 6.3481 -0.5298

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