GENERAL INFO

Title: 000223590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O5
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: -871.571293784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4519 5.0501 -1.9919 8.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1538 -99.7718 -96.9462 -20.2644 6.4339 0.2157

JOB |

Energies

Energy Value Units
SCF Done: -871.571272574 Eh
Zero-point correction 0.195378 Eh
Thermal correction to Energy 0.211340 Eh
Thermal correction to Enthalpy 0.212284 Eh
Thermal correction to Gibbs Free Energy 0.149582 Eh
Sum of electronic and zero-point Energies -871.375895 Eh
Sum of electronic and thermal Energies -871.359933 Eh
Sum of electronic and thermal Enthalpies -871.358989 Eh
Sum of electronic and thermal Free Energies -871.421691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5919 -5.2313 -0.5277 8.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5663 -101.4015 -97.0729 -20.8427 -0.0400 0.6151

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