GENERAL INFO

Title: 000002052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 2 O 2
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: -643.734225538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1510 0.2740 0.7853 8.1933

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5932 -82.6686 -84.9823 1.3350 -12.6069 0.1144

JOB |

Energies

Energy Value Units
SCF Done: -643.734248346 Eh
Zero-point correction 0.135764 Eh
Thermal correction to Energy 0.148320 Eh
Thermal correction to Enthalpy 0.149264 Eh
Thermal correction to Gibbs Free Energy 0.096355 Eh
Sum of electronic and zero-point Energies -643.598484 Eh
Sum of electronic and thermal Energies -643.585928 Eh
Sum of electronic and thermal Enthalpies -643.584984 Eh
Sum of electronic and thermal Free Energies -643.637893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0443 1.5556 -0.0152 8.1934

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3824 -82.8577 -82.5778 11.2450 -0.0543 -0.0375

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