GENERAL INFO

Title: 000071890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -813.907094442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3811 -4.2728 -0.0178 7.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4588 -106.7907 -104.9599 0.7621 -0.3557 -0.5814

JOB |

Energies

Energy Value Units
SCF Done: -813.907089356 Eh
Zero-point correction 0.248004 Eh
Thermal correction to Energy 0.264354 Eh
Thermal correction to Enthalpy 0.265298 Eh
Thermal correction to Gibbs Free Energy 0.200326 Eh
Sum of electronic and zero-point Energies -813.659085 Eh
Sum of electronic and thermal Energies -813.642735 Eh
Sum of electronic and thermal Enthalpies -813.641791 Eh
Sum of electronic and thermal Free Energies -813.706763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3253 -4.3548 0.0468 7.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6198 -106.2270 -104.9442 -0.8665 -0.3863 0.4750

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