GENERAL INFO

Title: 000246039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151960
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6N2O3
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: -680.819020519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8676 -6.8141 -0.0017 7.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1481 -70.1802 -81.0968 9.4531 0.0106 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -680.819020155 Eh
Zero-point correction 0.138309 Eh
Thermal correction to Energy 0.149284 Eh
Thermal correction to Enthalpy 0.150228 Eh
Thermal correction to Gibbs Free Energy 0.100690 Eh
Sum of electronic and zero-point Energies -680.680711 Eh
Sum of electronic and thermal Energies -680.669736 Eh
Sum of electronic and thermal Enthalpies -680.668792 Eh
Sum of electronic and thermal Free Energies -680.718330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8900 6.8046 -0.0017 7.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9145 -69.9238 -81.0968 9.8435 -0.0106 0.0031

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