GENERAL INFO

Title: 000225356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3O2
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: -583.717047806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0791 -1.2174 0.0006 3.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5533 -86.5431 -69.3256 6.6772 -0.0015 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -583.717050220 Eh
Zero-point correction 0.117658 Eh
Thermal correction to Energy 0.126841 Eh
Thermal correction to Enthalpy 0.127785 Eh
Thermal correction to Gibbs Free Energy 0.083185 Eh
Sum of electronic and zero-point Energies -583.599392 Eh
Sum of electronic and thermal Energies -583.590210 Eh
Sum of electronic and thermal Enthalpies -583.589265 Eh
Sum of electronic and thermal Free Energies -583.633866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0340 1.3257 -0.0006 3.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5542 -86.9914 -69.3257 -5.6413 0.0018 0.0015

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