GENERAL INFO

Title: 000136409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -679.742430196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1057 0.9543 1.1329 5.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4894 -80.5719 -73.9639 0.4510 1.1357 8.7177

JOB |

Energies

Energy Value Units
SCF Done: -679.742421794 Eh
Zero-point correction 0.128434 Eh
Thermal correction to Energy 0.139803 Eh
Thermal correction to Enthalpy 0.140747 Eh
Thermal correction to Gibbs Free Energy 0.088508 Eh
Sum of electronic and zero-point Energies -679.613988 Eh
Sum of electronic and thermal Energies -679.602619 Eh
Sum of electronic and thermal Enthalpies -679.601675 Eh
Sum of electronic and thermal Free Energies -679.653914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0423 0.1991 -1.6725 5.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3705 -86.4629 -68.1950 0.0307 -1.2625 -1.5656

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