GENERAL INFO

Title: 000268848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3O
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: -508.507859512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9522 3.4100 -0.0101 3.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8622 -65.8949 -64.4808 6.1190 -0.0335 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -508.507855641 Eh
Zero-point correction 0.111493 Eh
Thermal correction to Energy 0.119552 Eh
Thermal correction to Enthalpy 0.120496 Eh
Thermal correction to Gibbs Free Energy 0.077503 Eh
Sum of electronic and zero-point Energies -508.396362 Eh
Sum of electronic and thermal Energies -508.388304 Eh
Sum of electronic and thermal Enthalpies -508.387360 Eh
Sum of electronic and thermal Free Energies -508.430352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9208 3.4278 0.0093 3.9293

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6294 -66.0181 -64.4808 -5.8191 -0.0368 0.0028

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