GENERAL INFO

Title: 000072917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 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: -583.708893088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4681 1.0688 -0.0651 1.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3123 -67.9536 -69.7892 -3.9507 -0.0931 0.1080

JOB |

Energies

Energy Value Units
SCF Done: -583.708890731 Eh
Zero-point correction 0.117844 Eh
Thermal correction to Energy 0.126693 Eh
Thermal correction to Enthalpy 0.127638 Eh
Thermal correction to Gibbs Free Energy 0.083215 Eh
Sum of electronic and zero-point Energies -583.591047 Eh
Sum of electronic and thermal Energies -583.582197 Eh
Sum of electronic and thermal Enthalpies -583.581253 Eh
Sum of electronic and thermal Free Energies -583.625675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4646 -1.0756 -0.0042 1.8171

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0817 -68.0422 -69.7857 -3.8805 -0.0095 -0.0217

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