GENERAL INFO

Title: 000247923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O2
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: -660.969957344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0358 -0.0383 4.7195 5.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5132 -106.2783 -74.4484 -0.2847 -7.0636 0.1000

JOB |

Energies

Energy Value Units
SCF Done: -660.969972419 Eh
Zero-point correction 0.145194 Eh
Thermal correction to Energy 0.158572 Eh
Thermal correction to Enthalpy 0.159517 Eh
Thermal correction to Gibbs Free Energy 0.105898 Eh
Sum of electronic and zero-point Energies -660.824779 Eh
Sum of electronic and thermal Energies -660.811400 Eh
Sum of electronic and thermal Enthalpies -660.810456 Eh
Sum of electronic and thermal Free Energies -660.864075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5116 -0.0055 5.0183 5.6118

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0574 -106.2823 -76.9372 0.0529 8.3640 0.0206

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