GENERAL INFO

Title: 000252385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H7N3O2
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: -698.997501521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9258 0.9329 0.2668 3.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9947 -71.5562 -84.8150 -6.2002 -1.6394 5.8226

JOB |

Energies

Energy Value Units
SCF Done: -698.997507309 Eh
Zero-point correction 0.155277 Eh
Thermal correction to Energy 0.167552 Eh
Thermal correction to Enthalpy 0.168496 Eh
Thermal correction to Gibbs Free Energy 0.115470 Eh
Sum of electronic and zero-point Energies -698.842230 Eh
Sum of electronic and thermal Energies -698.829955 Eh
Sum of electronic and thermal Enthalpies -698.829011 Eh
Sum of electronic and thermal Free Energies -698.882037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9773 0.7972 0.0112 3.0822

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3813 -69.0147 -87.0110 2.6148 -0.0476 -0.0138

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