GENERAL INFO

Title: 000119439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92880
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: -566.549913309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8592 0.3526 -2.6126 7.3484

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0011 -55.1216 -65.0548 -1.5344 -7.6332 0.6235

JOB |

Energies

Energy Value Units
SCF Done: -566.549926258 Eh
Zero-point correction 0.116672 Eh
Thermal correction to Energy 0.126743 Eh
Thermal correction to Enthalpy 0.127687 Eh
Thermal correction to Gibbs Free Energy 0.081040 Eh
Sum of electronic and zero-point Energies -566.433254 Eh
Sum of electronic and thermal Energies -566.423184 Eh
Sum of electronic and thermal Enthalpies -566.422240 Eh
Sum of electronic and thermal Free Energies -566.468887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0140 -0.0287 2.1903 7.3481

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4910 -54.9612 -66.0998 1.0442 -7.2461 -0.5164

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