GENERAL INFO

Title: 000106482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84442
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 2 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: -718.793192247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5967 -5.6537 -0.2333 7.9588

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2859 -87.3263 -85.9334 -9.3210 0.0341 -0.0959

JOB |

Energies

Energy Value Units
SCF Done: -718.793167338 Eh
Zero-point correction 0.140139 Eh
Thermal correction to Energy 0.152491 Eh
Thermal correction to Enthalpy 0.153435 Eh
Thermal correction to Gibbs Free Energy 0.101174 Eh
Sum of electronic and zero-point Energies -718.653028 Eh
Sum of electronic and thermal Energies -718.640677 Eh
Sum of electronic and thermal Enthalpies -718.639732 Eh
Sum of electronic and thermal Free Energies -718.691993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3327 -5.9081 -0.0100 7.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5401 -86.5130 -85.9226 9.2756 -0.0276 0.0295

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