GENERAL INFO

Title: 000073271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44370
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: -641.934346551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3117 -0.5075 -1.3098 6.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1871 -85.3949 -67.8977 3.0121 0.6276 -4.6917

JOB |

Energies

Energy Value Units
SCF Done: -641.934329605 Eh
Zero-point correction 0.126252 Eh
Thermal correction to Energy 0.136709 Eh
Thermal correction to Enthalpy 0.137653 Eh
Thermal correction to Gibbs Free Energy 0.088850 Eh
Sum of electronic and zero-point Energies -641.808077 Eh
Sum of electronic and thermal Energies -641.797621 Eh
Sum of electronic and thermal Enthalpies -641.796677 Eh
Sum of electronic and thermal Free Energies -641.845480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1373 -1.8841 0.7698 6.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8245 -84.5740 -66.9997 -6.8088 -1.4396 -1.6809

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