GENERAL INFO

Title: 000155826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -813.139082520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8763 1.2708 0.2010 7.9807

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7650 -76.8556 -112.2209 12.6184 2.3007 3.9065

JOB |

Energies

Energy Value Units
SCF Done: -813.139066052 Eh
Zero-point correction 0.239226 Eh
Thermal correction to Energy 0.254751 Eh
Thermal correction to Enthalpy 0.255695 Eh
Thermal correction to Gibbs Free Energy 0.196584 Eh
Sum of electronic and zero-point Energies -812.899840 Eh
Sum of electronic and thermal Energies -812.884315 Eh
Sum of electronic and thermal Enthalpies -812.883371 Eh
Sum of electronic and thermal Free Energies -812.942482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8345 -0.7251 -0.0803 7.8684

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.0841 -77.6333 -112.4942 -10.2900 -3.4525 0.4499

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