GENERAL INFO

Title: 000222992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132206
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O4
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: -796.344887312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2343 -1.0688 1.1160 7.3975

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2401 -114.6518 -91.8626 0.9847 -0.1288 -2.0128

JOB |

Energies

Energy Value Units
SCF Done: -796.344915789 Eh
Zero-point correction 0.188580 Eh
Thermal correction to Energy 0.203492 Eh
Thermal correction to Enthalpy 0.204436 Eh
Thermal correction to Gibbs Free Energy 0.146144 Eh
Sum of electronic and zero-point Energies -796.156336 Eh
Sum of electronic and thermal Energies -796.141424 Eh
Sum of electronic and thermal Enthalpies -796.140480 Eh
Sum of electronic and thermal Free Energies -796.198772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3244 -1.0389 0.0056 7.3978

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1291 -114.6353 -91.3842 -0.0111 0.0059 0.0841

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