GENERAL INFO

Title: 000019931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -701.014784462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3107 1.7537 0.2236 3.7531

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8994 -92.3840 -91.7732 -0.5699 2.1616 -1.3992

JOB |

Energies

Energy Value Units
SCF Done: -701.014751831 Eh
Zero-point correction 0.252523 Eh
Thermal correction to Energy 0.267866 Eh
Thermal correction to Enthalpy 0.268810 Eh
Thermal correction to Gibbs Free Energy 0.209848 Eh
Sum of electronic and zero-point Energies -700.762229 Eh
Sum of electronic and thermal Energies -700.746886 Eh
Sum of electronic and thermal Enthalpies -700.745942 Eh
Sum of electronic and thermal Free Energies -700.804903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3275 -1.6863 0.4132 3.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6228 -92.0606 -91.8528 -0.6121 -2.3945 1.4193

Report data Creative Commons License
This HTML file Creative Commons License