GENERAL INFO

Title: 000019910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -680.823123816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2876 -1.1770 -0.0002 4.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5273 -70.6219 -81.1145 -10.1382 0.0026 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -680.823129177 Eh
Zero-point correction 0.138495 Eh
Thermal correction to Energy 0.148935 Eh
Thermal correction to Enthalpy 0.149879 Eh
Thermal correction to Gibbs Free Energy 0.101626 Eh
Sum of electronic and zero-point Energies -680.684634 Eh
Sum of electronic and thermal Energies -680.674194 Eh
Sum of electronic and thermal Enthalpies -680.673250 Eh
Sum of electronic and thermal Free Energies -680.721503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3060 1.1077 -0.0002 4.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8075 -70.9194 -81.1145 -10.6373 -0.0025 0.0040

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