GENERAL INFO

Title: 000205674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124604
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: -796.483617575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8680 2.9582 -0.2986 5.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3895 -102.6702 -90.3937 8.7229 -3.8127 3.9757

JOB |

Energies

Energy Value Units
SCF Done: -796.483612451 Eh
Zero-point correction 0.191282 Eh
Thermal correction to Energy 0.205518 Eh
Thermal correction to Enthalpy 0.206462 Eh
Thermal correction to Gibbs Free Energy 0.150371 Eh
Sum of electronic and zero-point Energies -796.292330 Eh
Sum of electronic and thermal Energies -796.278094 Eh
Sum of electronic and thermal Enthalpies -796.277150 Eh
Sum of electronic and thermal Free Energies -796.333241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6790 3.2601 -0.1361 5.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5826 -101.7123 -92.4927 -8.6282 -4.1462 -5.6815

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