GENERAL INFO

Title: 000125938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 5 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: -887.870405201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2841 -3.5157 0.4383 6.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6226 -99.8756 -120.2559 10.4709 -0.8076 -1.6500

JOB |

Energies

Energy Value Units
SCF Done: -887.870407010 Eh
Zero-point correction 0.228475 Eh
Thermal correction to Energy 0.245315 Eh
Thermal correction to Enthalpy 0.246260 Eh
Thermal correction to Gibbs Free Energy 0.183983 Eh
Sum of electronic and zero-point Energies -887.641932 Eh
Sum of electronic and thermal Energies -887.625092 Eh
Sum of electronic and thermal Enthalpies -887.624147 Eh
Sum of electronic and thermal Free Energies -887.686424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1851 3.6858 0.0046 6.3617

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9672 -100.6643 -120.3879 11.3526 -0.0439 -0.0297

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