GENERAL INFO

Title: 000220711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133221
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: -583.712147295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7453 2.2478 -0.0001 2.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0280 -92.0857 -69.4027 -6.9543 -0.0027 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -583.712139032 Eh
Zero-point correction 0.117365 Eh
Thermal correction to Energy 0.126599 Eh
Thermal correction to Enthalpy 0.127543 Eh
Thermal correction to Gibbs Free Energy 0.082732 Eh
Sum of electronic and zero-point Energies -583.594774 Eh
Sum of electronic and thermal Energies -583.585541 Eh
Sum of electronic and thermal Enthalpies -583.584596 Eh
Sum of electronic and thermal Free Energies -583.629407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5733 2.2978 0.0001 2.3683

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3395 -92.8752 -69.4028 3.2527 -0.0026 0.0003

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