GENERAL INFO

Title: 000272022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O4
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: -797.700689342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0658 1.7187 -0.2974 3.5273

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4480 -82.3103 -101.2226 -0.6714 -0.0463 -4.8204

JOB |

Energies

Energy Value Units
SCF Done: -797.700679488 Eh
Zero-point correction 0.214169 Eh
Thermal correction to Energy 0.230226 Eh
Thermal correction to Enthalpy 0.231170 Eh
Thermal correction to Gibbs Free Energy 0.169747 Eh
Sum of electronic and zero-point Energies -797.486510 Eh
Sum of electronic and thermal Energies -797.470454 Eh
Sum of electronic and thermal Enthalpies -797.469510 Eh
Sum of electronic and thermal Free Energies -797.530933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0759 1.7153 0.1934 3.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9026 -81.3572 -102.0640 0.6934 0.8619 2.4625

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