GENERAL INFO

Title: 000020062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 N 3 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: -732.624578856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 0.5421 -0.0056 0.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0663 -101.2773 -76.0463 -0.0012 0.0210 0.0085

JOB |

Energies

Energy Value Units
SCF Done: -732.624578856 Eh
Zero-point correction 0.099203 Eh
Thermal correction to Energy 0.110683 Eh
Thermal correction to Enthalpy 0.111627 Eh
Thermal correction to Gibbs Free Energy 0.060473 Eh
Sum of electronic and zero-point Energies -732.525376 Eh
Sum of electronic and thermal Energies -732.513896 Eh
Sum of electronic and thermal Enthalpies -732.512952 Eh
Sum of electronic and thermal Free Energies -732.564106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.5421 0.0056 0.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0662 -101.1740 -76.0463 0.0027 0.0210 -0.0079

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