GENERAL INFO

Title: 000270280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O3
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: -606.008072467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2294 1.0485 0.0650 4.3579

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4754 -80.0256 -68.0677 -2.9785 -0.1104 0.3173

JOB |

Energies

Energy Value Units
SCF Done: -606.008070252 Eh
Zero-point correction 0.150726 Eh
Thermal correction to Energy 0.161330 Eh
Thermal correction to Enthalpy 0.162274 Eh
Thermal correction to Gibbs Free Energy 0.113907 Eh
Sum of electronic and zero-point Energies -605.857344 Eh
Sum of electronic and thermal Energies -605.846741 Eh
Sum of electronic and thermal Enthalpies -605.845796 Eh
Sum of electronic and thermal Free Energies -605.894163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2461 -0.9806 0.0036 4.3578

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2607 -80.0788 -68.0644 -2.8085 0.0061 0.0011

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