GENERAL INFO

Title: 000264510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162740
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: -719.098147771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1968 4.9469 -1.2971 10.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6081 -81.5245 -81.1955 1.3608 -0.6108 -0.3301

JOB |

Energies

Energy Value Units
SCF Done: -719.098133476 Eh
Zero-point correction 0.157977 Eh
Thermal correction to Energy 0.170706 Eh
Thermal correction to Enthalpy 0.171651 Eh
Thermal correction to Gibbs Free Energy 0.118091 Eh
Sum of electronic and zero-point Energies -718.940157 Eh
Sum of electronic and thermal Energies -718.927427 Eh
Sum of electronic and thermal Enthalpies -718.926483 Eh
Sum of electronic and thermal Free Energies -718.980043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4484 -4.6329 0.0040 10.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3365 -80.8494 -81.3515 2.0051 -0.0139 0.0025

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