GENERAL INFO

Title: 000299865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O4
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: -681.172998660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8967 -2.3612 -1.0942 4.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4039 -79.0193 -75.3534 2.2349 0.5905 -2.6988

JOB |

Energies

Energy Value Units
SCF Done: -681.173003641 Eh
Zero-point correction 0.153442 Eh
Thermal correction to Energy 0.165951 Eh
Thermal correction to Enthalpy 0.166896 Eh
Thermal correction to Gibbs Free Energy 0.111656 Eh
Sum of electronic and zero-point Energies -681.019562 Eh
Sum of electronic and thermal Energies -681.007052 Eh
Sum of electronic and thermal Enthalpies -681.006108 Eh
Sum of electronic and thermal Free Energies -681.061348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1056 -2.2575 0.0607 4.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4556 -80.8011 -73.9480 1.6798 0.1479 -0.0808

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