GENERAL INFO

Title: 000147158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 4 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: -715.075195272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1113 0.0013 1.0938 5.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0934 -93.3735 -85.0959 -0.0154 -9.5884 -0.0509

JOB |

Energies

Energy Value Units
SCF Done: -715.075195152 Eh
Zero-point correction 0.142899 Eh
Thermal correction to Energy 0.154338 Eh
Thermal correction to Enthalpy 0.155282 Eh
Thermal correction to Gibbs Free Energy 0.104577 Eh
Sum of electronic and zero-point Energies -714.932296 Eh
Sum of electronic and thermal Energies -714.920857 Eh
Sum of electronic and thermal Enthalpies -714.919913 Eh
Sum of electronic and thermal Free Energies -714.970618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1125 -0.0044 1.0878 5.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6479 -93.3734 -85.1262 -0.0996 -9.6692 0.0230

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