GENERAL INFO

Title: 000292820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O5
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: -833.495035390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9022 7.7100 -0.3971 7.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3961 -97.3895 -95.8234 5.4710 2.8878 1.3631

JOB |

Energies

Energy Value Units
SCF Done: -833.494998060 Eh
Zero-point correction 0.189221 Eh
Thermal correction to Energy 0.204366 Eh
Thermal correction to Enthalpy 0.205310 Eh
Thermal correction to Gibbs Free Energy 0.145024 Eh
Sum of electronic and zero-point Energies -833.305777 Eh
Sum of electronic and thermal Energies -833.290632 Eh
Sum of electronic and thermal Enthalpies -833.289688 Eh
Sum of electronic and thermal Free Energies -833.349975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8902 -7.2289 -2.1409 7.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9906 -96.2711 -96.6234 8.2922 -0.9913 -1.8577

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