GENERAL INFO

Title: 000094233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 3
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: -682.129417519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0269 -0.3284 -2.6037 4.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6665 -90.2981 -75.6153 0.8146 -4.3430 1.5468

JOB |

Energies

Energy Value Units
SCF Done: -682.129422397 Eh
Zero-point correction 0.161646 Eh
Thermal correction to Energy 0.173343 Eh
Thermal correction to Enthalpy 0.174287 Eh
Thermal correction to Gibbs Free Energy 0.122576 Eh
Sum of electronic and zero-point Energies -681.967776 Eh
Sum of electronic and thermal Energies -681.956080 Eh
Sum of electronic and thermal Enthalpies -681.955136 Eh
Sum of electronic and thermal Free Energies -682.006847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0432 0.8969 2.4461 4.0061

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5465 -88.9778 -77.0574 0.1885 4.4226 4.4861

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