GENERAL INFO

Title: 000007321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -695.818353366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3570 6.7534 0.0017 7.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1404 -68.9721 -73.9237 8.7235 -0.0351 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -695.818357496 Eh
Zero-point correction 0.118489 Eh
Thermal correction to Energy 0.129156 Eh
Thermal correction to Enthalpy 0.130101 Eh
Thermal correction to Gibbs Free Energy 0.081340 Eh
Sum of electronic and zero-point Energies -695.699868 Eh
Sum of electronic and thermal Energies -695.689201 Eh
Sum of electronic and thermal Enthalpies -695.688257 Eh
Sum of electronic and thermal Free Energies -695.737018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4440 6.7095 0.0017 7.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1347 -69.0058 -73.9238 8.8651 -0.0349 -0.0116

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