GENERAL INFO

Title: 000147403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 N 3 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: -737.079836891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4588 4.3505 0.0004 6.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9478 -81.3704 -94.0910 -10.4547 -0.0007 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -737.079826895 Eh
Zero-point correction 0.163574 Eh
Thermal correction to Energy 0.174970 Eh
Thermal correction to Enthalpy 0.175914 Eh
Thermal correction to Gibbs Free Energy 0.125645 Eh
Sum of electronic and zero-point Energies -736.916253 Eh
Sum of electronic and thermal Energies -736.904857 Eh
Sum of electronic and thermal Enthalpies -736.903913 Eh
Sum of electronic and thermal Free Energies -736.954182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3999 4.4234 0.0004 6.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6200 -81.6525 -94.0907 -10.2846 -0.0007 0.0007

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