GENERAL INFO

Title: 000154598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97561
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 5
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: -929.357350057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1709 -1.9863 -0.0603 6.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7454 -114.0475 -134.2043 -14.4536 -0.6668 0.7691

JOB |

Energies

Energy Value Units
SCF Done: -929.357331746 Eh
Zero-point correction 0.287443 Eh
Thermal correction to Energy 0.305649 Eh
Thermal correction to Enthalpy 0.306593 Eh
Thermal correction to Gibbs Free Energy 0.239615 Eh
Sum of electronic and zero-point Energies -929.069889 Eh
Sum of electronic and thermal Energies -929.051683 Eh
Sum of electronic and thermal Enthalpies -929.050738 Eh
Sum of electronic and thermal Free Energies -929.117717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2138 -1.8492 0.0201 6.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5476 -114.7337 -134.2313 -13.1965 -0.0042 0.2005

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