GENERAL INFO

Title: 000095291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61087
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: -566.600105053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6559 -0.3171 0.0018 2.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5291 -55.7095 -62.8006 -6.2397 -0.0041 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -566.600106676 Eh
Zero-point correction 0.119233 Eh
Thermal correction to Energy 0.128684 Eh
Thermal correction to Enthalpy 0.129628 Eh
Thermal correction to Gibbs Free Energy 0.084169 Eh
Sum of electronic and zero-point Energies -566.480874 Eh
Sum of electronic and thermal Energies -566.471423 Eh
Sum of electronic and thermal Enthalpies -566.470479 Eh
Sum of electronic and thermal Free Energies -566.515938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6666 0.2096 -0.0018 2.6748

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0155 -56.2816 -62.8011 7.3986 0.0040 0.0003

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