GENERAL INFO

Title: 000263953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167304
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: -833.521099069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0797 -6.4164 -0.0055 8.8393

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3815 -92.3617 -86.5747 3.9864 21.4487 -1.9121

JOB |

Energies

Energy Value Units
SCF Done: -833.521132468 Eh
Zero-point correction 0.191799 Eh
Thermal correction to Energy 0.205379 Eh
Thermal correction to Enthalpy 0.206323 Eh
Thermal correction to Gibbs Free Energy 0.151525 Eh
Sum of electronic and zero-point Energies -833.329333 Eh
Sum of electronic and thermal Energies -833.315754 Eh
Sum of electronic and thermal Enthalpies -833.314810 Eh
Sum of electronic and thermal Free Energies -833.369607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0335 6.2496 1.6349 8.8394

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3356 -91.1179 -87.7419 0.4286 -21.8348 -3.3543

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