GENERAL INFO

Title: 000142836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 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: -658.147832468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0933 -4.7548 -0.0007 4.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1543 -81.4261 -88.8477 -9.2624 -0.0023 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -658.147833149 Eh
Zero-point correction 0.159131 Eh
Thermal correction to Energy 0.169725 Eh
Thermal correction to Enthalpy 0.170670 Eh
Thermal correction to Gibbs Free Energy 0.122778 Eh
Sum of electronic and zero-point Energies -657.988703 Eh
Sum of electronic and thermal Energies -657.978108 Eh
Sum of electronic and thermal Enthalpies -657.977164 Eh
Sum of electronic and thermal Free Energies -658.025055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0409 -4.7555 0.0007 4.7557

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6426 -82.4976 -88.8482 8.7444 -0.0023 -0.0024

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