GENERAL INFO

Title: 000218605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O4
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: -719.148521965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2173 1.1022 0.2038 3.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8252 -68.4433 -81.0725 16.9291 3.3822 2.4813

JOB |

Energies

Energy Value Units
SCF Done: -719.148526614 Eh
Zero-point correction 0.157780 Eh
Thermal correction to Energy 0.170359 Eh
Thermal correction to Enthalpy 0.171303 Eh
Thermal correction to Gibbs Free Energy 0.118491 Eh
Sum of electronic and zero-point Energies -718.990746 Eh
Sum of electronic and thermal Energies -718.978168 Eh
Sum of electronic and thermal Enthalpies -718.977224 Eh
Sum of electronic and thermal Free Energies -719.030035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1106 -1.3884 0.0071 3.4064

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1829 -65.1323 -81.5430 14.1263 -0.0154 -0.0163

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