GENERAL INFO

Title: 000017797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -697.738092003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4559 -6.9720 -2.1028 7.4264

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2100 -87.1230 -86.1766 5.4176 5.3289 -1.0813

JOB |

Energies

Energy Value Units
SCF Done: -697.738109262 Eh
Zero-point correction 0.129635 Eh
Thermal correction to Energy 0.142470 Eh
Thermal correction to Enthalpy 0.143414 Eh
Thermal correction to Gibbs Free Energy 0.088452 Eh
Sum of electronic and zero-point Energies -697.608475 Eh
Sum of electronic and thermal Energies -697.595640 Eh
Sum of electronic and thermal Enthalpies -697.594695 Eh
Sum of electronic and thermal Free Energies -697.649657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7021 7.2288 0.0012 7.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5134 -86.4300 -85.2475 -7.0819 -0.0132 0.0139

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