GENERAL INFO

Title: 000274615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12N2O4
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: -683.546963637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3010 -4.1576 1.3807 4.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1558 -72.4683 -74.4369 4.9707 11.2360 -2.1888

JOB |

Energies

Energy Value Units
SCF Done: -683.546922631 Eh
Zero-point correction 0.199449 Eh
Thermal correction to Energy 0.212569 Eh
Thermal correction to Enthalpy 0.213513 Eh
Thermal correction to Gibbs Free Energy 0.159596 Eh
Sum of electronic and zero-point Energies -683.347474 Eh
Sum of electronic and thermal Energies -683.334353 Eh
Sum of electronic and thermal Enthalpies -683.333409 Eh
Sum of electronic and thermal Free Energies -683.387326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0834 -3.7031 2.3587 4.3913

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4175 -71.5913 -70.2568 3.0907 6.5613 -1.8834

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