GENERAL INFO

Title: 000270260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173725
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: -583.785888804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7364 -0.4789 0.0001 3.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1859 -76.7691 -69.3233 2.3233 0.0024 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -583.785888948 Eh
Zero-point correction 0.119488 Eh
Thermal correction to Energy 0.128105 Eh
Thermal correction to Enthalpy 0.129049 Eh
Thermal correction to Gibbs Free Energy 0.085546 Eh
Sum of electronic and zero-point Energies -583.666401 Eh
Sum of electronic and thermal Energies -583.657784 Eh
Sum of electronic and thermal Enthalpies -583.656840 Eh
Sum of electronic and thermal Free Energies -583.700343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7373 -0.4714 -0.0001 3.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8146 -76.7675 -69.3233 -2.3683 0.0022 0.0012

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