GENERAL INFO

Title: 000281057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3
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: -703.369533189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6136 -3.8693 -0.4720 4.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3869 -92.7962 -105.8494 -0.3292 -0.1742 0.1194

JOB |

Energies

Energy Value Units
SCF Done: -703.369551174 Eh
Zero-point correction 0.215667 Eh
Thermal correction to Energy 0.228684 Eh
Thermal correction to Enthalpy 0.229629 Eh
Thermal correction to Gibbs Free Energy 0.173329 Eh
Sum of electronic and zero-point Energies -703.153884 Eh
Sum of electronic and thermal Energies -703.140867 Eh
Sum of electronic and thermal Enthalpies -703.139923 Eh
Sum of electronic and thermal Free Energies -703.196222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6234 3.8899 0.1760 4.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4185 -93.0909 -105.7736 0.2072 0.2385 -0.6715

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