GENERAL INFO

Title: 000273479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N5
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: -889.979602941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8188 4.4777 3.0117 5.6946

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1535 -117.6338 -130.3210 0.5441 3.3048 4.6296

JOB |

Energies

Energy Value Units
SCF Done: -889.979571407 Eh
Zero-point correction 0.254564 Eh
Thermal correction to Energy 0.273707 Eh
Thermal correction to Enthalpy 0.274652 Eh
Thermal correction to Gibbs Free Energy 0.203247 Eh
Sum of electronic and zero-point Energies -889.725007 Eh
Sum of electronic and thermal Energies -889.705864 Eh
Sum of electronic and thermal Enthalpies -889.704920 Eh
Sum of electronic and thermal Free Energies -889.776324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6128 3.5181 -3.6369 5.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8169 -118.4839 -128.9650 7.1978 5.5957 -4.3515

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