GENERAL INFO

Title: 000219812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O3
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: -661.302105760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2226 5.3485 0.1117 6.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2724 -72.9247 -75.9385 -24.3756 0.0906 0.2553

JOB |

Energies

Energy Value Units
SCF Done: -661.302112332 Eh
Zero-point correction 0.165538 Eh
Thermal correction to Energy 0.177835 Eh
Thermal correction to Enthalpy 0.178779 Eh
Thermal correction to Gibbs Free Energy 0.126399 Eh
Sum of electronic and zero-point Energies -661.136574 Eh
Sum of electronic and thermal Energies -661.124277 Eh
Sum of electronic and thermal Enthalpies -661.123333 Eh
Sum of electronic and thermal Free Energies -661.175713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9257 5.5709 -0.0043 6.8151

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2994 -75.8660 -75.9535 25.2750 0.0007 -0.0091

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