GENERAL INFO

Title: 000232131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139425
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: -797.696692117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0880 1.5394 -1.6950 2.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8784 -87.6565 -95.9187 3.7525 -4.3704 1.0445

JOB |

Energies

Energy Value Units
SCF Done: -797.696693125 Eh
Zero-point correction 0.214864 Eh
Thermal correction to Energy 0.230393 Eh
Thermal correction to Enthalpy 0.231338 Eh
Thermal correction to Gibbs Free Energy 0.169950 Eh
Sum of electronic and zero-point Energies -797.481829 Eh
Sum of electronic and thermal Energies -797.466300 Eh
Sum of electronic and thermal Enthalpies -797.465355 Eh
Sum of electronic and thermal Free Energies -797.526743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1459 1.4284 -1.7527 2.5348

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9882 -87.5373 -96.1914 3.0014 -3.9066 0.7009

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