GENERAL INFO

Title: 000260110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3O4
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: -734.098231004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9195 -0.3969 -0.0006 2.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7115 -83.0948 -80.0435 7.6768 0.0030 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -734.098238526 Eh
Zero-point correction 0.127739 Eh
Thermal correction to Energy 0.138842 Eh
Thermal correction to Enthalpy 0.139787 Eh
Thermal correction to Gibbs Free Energy 0.090315 Eh
Sum of electronic and zero-point Energies -733.970499 Eh
Sum of electronic and thermal Energies -733.959396 Eh
Sum of electronic and thermal Enthalpies -733.958452 Eh
Sum of electronic and thermal Free Energies -734.007923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9124 -0.4449 -0.0006 2.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6735 -83.3322 -80.0435 7.7275 0.0033 0.0010

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