GENERAL INFO

Title: 000285638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O4
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: -682.264274315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7142 3.1762 0.8269 3.7028

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1908 -75.0581 -82.2801 -5.2643 6.9576 -5.7089

JOB |

Energies

Energy Value Units
SCF Done: -682.264252562 Eh
Zero-point correction 0.171960 Eh
Thermal correction to Energy 0.185867 Eh
Thermal correction to Enthalpy 0.186812 Eh
Thermal correction to Gibbs Free Energy 0.128185 Eh
Sum of electronic and zero-point Energies -682.092292 Eh
Sum of electronic and thermal Energies -682.078385 Eh
Sum of electronic and thermal Enthalpies -682.077441 Eh
Sum of electronic and thermal Free Energies -682.136067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6335 -3.2148 0.8400 3.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7568 -76.3732 -83.6314 -5.2853 -5.4081 5.3534

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