GENERAL INFO

Title: 000077522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47977
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: -695.872551707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0750 2.5474 -0.0152 6.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8402 -77.6270 -73.8204 -4.8828 -0.0246 0.0267

JOB |

Energies

Energy Value Units
SCF Done: -695.872569541 Eh
Zero-point correction 0.117956 Eh
Thermal correction to Energy 0.128620 Eh
Thermal correction to Enthalpy 0.129565 Eh
Thermal correction to Gibbs Free Energy 0.080319 Eh
Sum of electronic and zero-point Energies -695.754613 Eh
Sum of electronic and thermal Energies -695.743949 Eh
Sum of electronic and thermal Enthalpies -695.743005 Eh
Sum of electronic and thermal Free Energies -695.792251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9996 -2.7204 0.0013 6.5875

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1027 -77.2213 -73.8202 -5.2104 0.0120 0.0002

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