GENERAL INFO

Title: 000150845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 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: -641.914729603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8826 0.3693 0.6267 3.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6790 -79.0573 -68.8508 6.7391 -3.3582 2.7478

JOB |

Energies

Energy Value Units
SCF Done: -641.914703858 Eh
Zero-point correction 0.125401 Eh
Thermal correction to Energy 0.136126 Eh
Thermal correction to Enthalpy 0.137070 Eh
Thermal correction to Gibbs Free Energy 0.088263 Eh
Sum of electronic and zero-point Energies -641.789303 Eh
Sum of electronic and thermal Energies -641.778578 Eh
Sum of electronic and thermal Enthalpies -641.777634 Eh
Sum of electronic and thermal Free Energies -641.826440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9147 0.2081 0.4841 3.9500

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2880 -79.4456 -68.5382 7.5376 -2.0129 1.3582

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