GENERAL INFO

Title: 000079201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51536
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: -641.899164411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1511 3.8696 0.0013 5.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3244 -54.3157 -68.0624 -5.9269 0.0033 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -641.899133564 Eh
Zero-point correction 0.123510 Eh
Thermal correction to Energy 0.134035 Eh
Thermal correction to Enthalpy 0.134980 Eh
Thermal correction to Gibbs Free Energy 0.086427 Eh
Sum of electronic and zero-point Energies -641.775624 Eh
Sum of electronic and thermal Energies -641.765098 Eh
Sum of electronic and thermal Enthalpies -641.764154 Eh
Sum of electronic and thermal Free Energies -641.812706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0370 2.6141 0.0013 5.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1368 -58.6205 -68.0621 -9.1199 0.0038 0.0003

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