GENERAL INFO

Title: 000129767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 O 1
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: -718.504094913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4805 -0.9986 0.0007 5.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6283 -92.7312 -97.4589 -9.5243 -0.0036 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -718.504097269 Eh
Zero-point correction 0.197297 Eh
Thermal correction to Energy 0.209994 Eh
Thermal correction to Enthalpy 0.210938 Eh
Thermal correction to Gibbs Free Energy 0.158586 Eh
Sum of electronic and zero-point Energies -718.306800 Eh
Sum of electronic and thermal Energies -718.294103 Eh
Sum of electronic and thermal Enthalpies -718.293159 Eh
Sum of electronic and thermal Free Energies -718.345511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4882 -0.9554 0.0007 5.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8767 -92.5101 -97.4589 -9.6967 -0.0031 -0.0004

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