GENERAL INFO

Title: 000263691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N2O5
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: -910.913586489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7853 -3.1202 2.1338 4.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0818 -124.6309 -93.3896 2.3817 2.7133 0.0527

JOB |

Energies

Energy Value Units
SCF Done: -910.913576022 Eh
Zero-point correction 0.225260 Eh
Thermal correction to Energy 0.241775 Eh
Thermal correction to Enthalpy 0.242719 Eh
Thermal correction to Gibbs Free Energy 0.180281 Eh
Sum of electronic and zero-point Energies -910.688316 Eh
Sum of electronic and thermal Energies -910.671801 Eh
Sum of electronic and thermal Enthalpies -910.670857 Eh
Sum of electronic and thermal Free Energies -910.733295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8551 2.6384 -1.5378 4.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3284 -119.7885 -95.8615 8.2341 -0.3612 -8.2130

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