GENERAL INFO

Title: 000007195
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 3 O 2
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: -583.653042328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1262 2.7540 -0.0007 5.8192

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2259 -59.1940 -69.7895 14.7009 0.0022 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -583.653052789 Eh
Zero-point correction 0.117628 Eh
Thermal correction to Energy 0.126310 Eh
Thermal correction to Enthalpy 0.127254 Eh
Thermal correction to Gibbs Free Energy 0.083192 Eh
Sum of electronic and zero-point Energies -583.535425 Eh
Sum of electronic and thermal Energies -583.526743 Eh
Sum of electronic and thermal Enthalpies -583.525799 Eh
Sum of electronic and thermal Free Energies -583.569861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1735 -2.6643 -0.0007 5.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0703 -59.8903 -69.7896 15.0846 -0.0023 -0.0003

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