GENERAL INFO

Title: 000262415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3
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: -665.356724056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7615 2.5219 -0.4930 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0313 -88.2041 -93.7696 -0.0022 -13.4267 -3.9381

JOB |

Energies

Energy Value Units
SCF Done: -665.356723897 Eh
Zero-point correction 0.211759 Eh
Thermal correction to Energy 0.223933 Eh
Thermal correction to Enthalpy 0.224877 Eh
Thermal correction to Gibbs Free Energy 0.170667 Eh
Sum of electronic and zero-point Energies -665.144965 Eh
Sum of electronic and thermal Energies -665.132791 Eh
Sum of electronic and thermal Enthalpies -665.131847 Eh
Sum of electronic and thermal Free Energies -665.186057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5012 -0.7530 -2.5228 2.6801

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5548 -94.9549 -87.7024 -11.6821 7.5622 0.9205

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