GENERAL INFO

Title: 000237918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144074
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: -661.281522455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0894 -7.0854 0.0018 10.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3718 -68.1063 -76.0246 -6.9313 0.0077 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -661.281522686 Eh
Zero-point correction 0.164619 Eh
Thermal correction to Energy 0.177523 Eh
Thermal correction to Enthalpy 0.178468 Eh
Thermal correction to Gibbs Free Energy 0.124593 Eh
Sum of electronic and zero-point Energies -661.116903 Eh
Sum of electronic and thermal Energies -661.103999 Eh
Sum of electronic and thermal Enthalpies -661.103055 Eh
Sum of electronic and thermal Free Energies -661.156929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1011 7.0720 -0.0018 10.7537

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5704 -69.0529 -76.0246 8.4043 -0.0063 -0.0034

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