GENERAL INFO

Title: 000082085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52486
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: -680.767279747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8995 -0.4129 0.0007 1.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2131 -67.6399 -81.0949 -14.4213 0.0014 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -680.767280008 Eh
Zero-point correction 0.138088 Eh
Thermal correction to Energy 0.148561 Eh
Thermal correction to Enthalpy 0.149506 Eh
Thermal correction to Gibbs Free Energy 0.100351 Eh
Sum of electronic and zero-point Energies -680.629192 Eh
Sum of electronic and thermal Energies -680.618719 Eh
Sum of electronic and thermal Enthalpies -680.617774 Eh
Sum of electronic and thermal Free Energies -680.666929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9034 0.3941 0.0007 1.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3403 -67.3538 -81.0948 -14.0599 -0.0014 -0.0017

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