GENERAL INFO

Title: 000188121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 5 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: -769.412100524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7287 -2.6037 -1.9083 6.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3382 -75.5464 -91.9904 22.6520 -1.8666 -4.0069

JOB |

Energies

Energy Value Units
SCF Done: -769.412106453 Eh
Zero-point correction 0.152214 Eh
Thermal correction to Energy 0.165679 Eh
Thermal correction to Enthalpy 0.166623 Eh
Thermal correction to Gibbs Free Energy 0.111236 Eh
Sum of electronic and zero-point Energies -769.259893 Eh
Sum of electronic and thermal Energies -769.246428 Eh
Sum of electronic and thermal Enthalpies -769.245483 Eh
Sum of electronic and thermal Free Energies -769.300871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9197 -2.0349 -2.0144 6.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2089 -71.3025 -92.2941 22.2133 -0.3396 -3.0507

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