GENERAL INFO

Title: 000084801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54650
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: -566.644019845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9033 2.4849 -0.0481 5.4973

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0978 -68.8113 -62.9943 1.5649 -0.1029 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -566.644020777 Eh
Zero-point correction 0.118386 Eh
Thermal correction to Energy 0.127948 Eh
Thermal correction to Enthalpy 0.128892 Eh
Thermal correction to Gibbs Free Energy 0.082872 Eh
Sum of electronic and zero-point Energies -566.525634 Eh
Sum of electronic and thermal Energies -566.516073 Eh
Sum of electronic and thermal Enthalpies -566.515129 Eh
Sum of electronic and thermal Free Energies -566.561149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7542 2.7598 0.0071 5.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8049 -68.9483 -62.9901 -1.0050 0.0287 0.0289

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