GENERAL INFO

Title: 000294688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186031
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: -661.289582603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2557 7.6177 -0.0741 8.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3467 -57.4176 -75.6595 6.5437 -0.8405 0.5538

JOB |

Energies

Energy Value Units
SCF Done: -661.289601155 Eh
Zero-point correction 0.164317 Eh
Thermal correction to Energy 0.177272 Eh
Thermal correction to Enthalpy 0.178216 Eh
Thermal correction to Gibbs Free Energy 0.124844 Eh
Sum of electronic and zero-point Energies -661.125285 Eh
Sum of electronic and thermal Energies -661.112329 Eh
Sum of electronic and thermal Enthalpies -661.111385 Eh
Sum of electronic and thermal Free Energies -661.164757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4831 -7.4864 -0.0198 8.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9798 -57.3387 -75.6359 -5.5479 -0.0394 0.0215

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