GENERAL INFO

Title: 000250944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155407
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: -695.985321911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 3.5625 -0.0002 3.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1127 -71.6985 -73.6834 -0.0007 0.0006 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -695.985321911 Eh
Zero-point correction 0.118242 Eh
Thermal correction to Energy 0.129726 Eh
Thermal correction to Enthalpy 0.130670 Eh
Thermal correction to Gibbs Free Energy 0.079513 Eh
Sum of electronic and zero-point Energies -695.867079 Eh
Sum of electronic and thermal Energies -695.855596 Eh
Sum of electronic and thermal Enthalpies -695.854652 Eh
Sum of electronic and thermal Free Energies -695.905809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5625 -0.0003 3.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1127 -71.8743 -73.6834 0.0000 -0.0006 -0.0053

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