GENERAL INFO

Title: 000271881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5N3O4
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: -695.912685409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2114 4.1708 0.0236 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6716 -81.8861 -73.6828 7.7153 0.1365 0.1365

JOB |

Energies

Energy Value Units
SCF Done: -695.912685599 Eh
Zero-point correction 0.118762 Eh
Thermal correction to Energy 0.129664 Eh
Thermal correction to Enthalpy 0.130608 Eh
Thermal correction to Gibbs Free Energy 0.081341 Eh
Sum of electronic and zero-point Energies -695.793924 Eh
Sum of electronic and thermal Energies -695.783022 Eh
Sum of electronic and thermal Enthalpies -695.782078 Eh
Sum of electronic and thermal Free Energies -695.831344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1826 4.1791 0.0022 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5473 -81.8426 -73.6868 -7.5677 -0.0118 0.0055

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