GENERAL INFO

Title: 000043356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29323
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: -813.922029697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0262 -2.7278 -0.0595 4.8636

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7052 -126.8638 -108.2161 -1.4230 0.0755 -0.3057

JOB |

Energies

Energy Value Units
SCF Done: -813.922023418 Eh
Zero-point correction 0.246481 Eh
Thermal correction to Energy 0.262462 Eh
Thermal correction to Enthalpy 0.263406 Eh
Thermal correction to Gibbs Free Energy 0.200076 Eh
Sum of electronic and zero-point Energies -813.675542 Eh
Sum of electronic and thermal Energies -813.659562 Eh
Sum of electronic and thermal Enthalpies -813.658618 Eh
Sum of electronic and thermal Free Energies -813.721947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8433 2.9794 -0.0878 4.8637

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6701 -127.1567 -108.2247 0.5915 -0.2789 -0.0259

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