GENERAL INFO

Title: 000039880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25959
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 3
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: -566.671795383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6715 -1.4512 0.0002 2.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0665 -77.1322 -62.7119 -9.4787 0.0007 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -566.671776520 Eh
Zero-point correction 0.119144 Eh
Thermal correction to Energy 0.127978 Eh
Thermal correction to Enthalpy 0.128922 Eh
Thermal correction to Gibbs Free Energy 0.085206 Eh
Sum of electronic and zero-point Energies -566.552632 Eh
Sum of electronic and thermal Energies -566.543798 Eh
Sum of electronic and thermal Enthalpies -566.542854 Eh
Sum of electronic and thermal Free Energies -566.586571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5482 1.5820 0.0002 2.2136

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6979 -78.3278 -62.7113 -6.8377 -0.0008 -0.0013

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