GENERAL INFO

Title: 000263895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3
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: -683.314436031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3683 0.9509 2.4467 2.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4408 -93.4717 -81.1951 10.6179 -7.0422 -4.5618

JOB |

Energies

Energy Value Units
SCF Done: -683.314455340 Eh
Zero-point correction 0.186468 Eh
Thermal correction to Energy 0.197651 Eh
Thermal correction to Enthalpy 0.198595 Eh
Thermal correction to Gibbs Free Energy 0.149164 Eh
Sum of electronic and zero-point Energies -683.127988 Eh
Sum of electronic and thermal Energies -683.116805 Eh
Sum of electronic and thermal Enthalpies -683.115861 Eh
Sum of electronic and thermal Free Energies -683.165291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 0.8936 2.4802 2.6513

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9329 -94.7696 -81.4937 9.5233 -7.1532 -4.5558

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