GENERAL INFO

Title: 000278397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176997
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: -583.775719755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1434 1.2863 0.0022 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8327 -70.7983 -69.2971 1.5544 0.0031 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -583.775716683 Eh
Zero-point correction 0.119236 Eh
Thermal correction to Energy 0.127922 Eh
Thermal correction to Enthalpy 0.128866 Eh
Thermal correction to Gibbs Free Energy 0.085200 Eh
Sum of electronic and zero-point Energies -583.656480 Eh
Sum of electronic and thermal Energies -583.647795 Eh
Sum of electronic and thermal Enthalpies -583.646850 Eh
Sum of electronic and thermal Free Energies -583.690517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1321 -1.2963 -0.0022 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6779 -70.8141 -69.2970 -1.5557 -0.0029 -0.0014

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