GENERAL INFO

Title: 000207475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -585.672627709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1162 1.5177 0.0156 2.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2768 -68.7940 -78.0126 4.9292 0.0984 0.1583

JOB |

Energies

Energy Value Units
SCF Done: -585.672627205 Eh
Zero-point correction 0.215159 Eh
Thermal correction to Energy 0.226629 Eh
Thermal correction to Enthalpy 0.227574 Eh
Thermal correction to Gibbs Free Energy 0.177639 Eh
Sum of electronic and zero-point Energies -585.457469 Eh
Sum of electronic and thermal Energies -585.445998 Eh
Sum of electronic and thermal Enthalpies -585.445054 Eh
Sum of electronic and thermal Free Energies -585.494988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1248 -1.5058 -0.0109 2.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5775 -68.7450 -78.0139 -5.0304 -0.0747 0.1108

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