GENERAL INFO

Title: 000011802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 2 O 5
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: -869.070590735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9759 -7.0990 0.2490 8.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5559 -95.8649 -97.5881 -10.3259 -1.3097 -2.4602

JOB |

Energies

Energy Value Units
SCF Done: -869.070591909 Eh
Zero-point correction 0.150531 Eh
Thermal correction to Energy 0.164256 Eh
Thermal correction to Enthalpy 0.165201 Eh
Thermal correction to Gibbs Free Energy 0.108580 Eh
Sum of electronic and zero-point Energies -868.920061 Eh
Sum of electronic and thermal Energies -868.906336 Eh
Sum of electronic and thermal Enthalpies -868.905391 Eh
Sum of electronic and thermal Free Energies -868.962012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9858 -7.0941 -0.1804 8.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9719 -95.3326 -97.6418 10.9088 -1.4704 2.3533

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