GENERAL INFO

Title: 000283716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11N3O
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: -740.570181950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2799 -3.4261 -0.0167 4.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4494 -96.7412 -106.6569 -12.1998 -0.0336 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -740.570180353 Eh
Zero-point correction 0.216923 Eh
Thermal correction to Energy 0.230759 Eh
Thermal correction to Enthalpy 0.231703 Eh
Thermal correction to Gibbs Free Energy 0.177414 Eh
Sum of electronic and zero-point Energies -740.353257 Eh
Sum of electronic and thermal Energies -740.339422 Eh
Sum of electronic and thermal Enthalpies -740.338478 Eh
Sum of electronic and thermal Free Energies -740.392766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2680 -3.4340 0.0133 4.1154

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3814 -96.7401 -106.6568 12.0191 -0.0317 0.0010

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