GENERAL INFO

Title: 000053562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 N 2 O 4
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: -719.228783472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7451 2.1193 -1.1606 7.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0838 -84.5135 -77.3673 -1.0147 -1.1804 -1.8352

JOB |

Energies

Energy Value Units
SCF Done: -719.228784519 Eh
Zero-point correction 0.159985 Eh
Thermal correction to Energy 0.172412 Eh
Thermal correction to Enthalpy 0.173356 Eh
Thermal correction to Gibbs Free Energy 0.118949 Eh
Sum of electronic and zero-point Energies -719.068800 Eh
Sum of electronic and thermal Energies -719.056373 Eh
Sum of electronic and thermal Enthalpies -719.055429 Eh
Sum of electronic and thermal Free Energies -719.109835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7163 -2.1489 1.2682 7.1648

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1419 -84.6547 -77.1356 1.0701 0.3623 -1.9294

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