GENERAL INFO

Title: 000239964
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O5
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: -832.447892721 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3151 1.6465 -0.8363 1.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3107 -81.7090 -96.6532 14.8145 4.1275 -5.5173

JOB |

Energies

Energy Value Units
SCF Done: -832.447876578 Eh
Zero-point correction 0.169039 Eh
Thermal correction to Energy 0.183500 Eh
Thermal correction to Enthalpy 0.184444 Eh
Thermal correction to Gibbs Free Energy 0.127022 Eh
Sum of electronic and zero-point Energies -832.278838 Eh
Sum of electronic and thermal Energies -832.264377 Eh
Sum of electronic and thermal Enthalpies -832.263433 Eh
Sum of electronic and thermal Free Energies -832.320854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3051 -1.7021 -0.7208 1.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3159 -81.9334 -97.7090 14.1993 -4.2405 5.0189

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