GENERAL INFO

Title: 000293286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190670
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: -832.330596144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4365 -0.8076 1.8174 2.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8133 -89.9111 -93.9752 9.6668 -6.7046 0.8783

JOB |

Energies

Energy Value Units
SCF Done: -832.330588860 Eh
Zero-point correction 0.166386 Eh
Thermal correction to Energy 0.180254 Eh
Thermal correction to Enthalpy 0.181198 Eh
Thermal correction to Gibbs Free Energy 0.124783 Eh
Sum of electronic and zero-point Energies -832.164203 Eh
Sum of electronic and thermal Energies -832.150335 Eh
Sum of electronic and thermal Enthalpies -832.149390 Eh
Sum of electronic and thermal Free Energies -832.205805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3910 0.7811 1.8638 2.4533

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9949 -90.5222 -94.1354 9.4390 7.1015 -0.9826

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