GENERAL INFO

Title: 000197831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 6
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: -602.922130982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7007 0.1345 -0.0006 0.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1306 -65.1941 -81.4228 0.5305 -0.3062 0.2900

JOB |

Energies

Energy Value Units
SCF Done: -602.922130782 Eh
Zero-point correction 0.225244 Eh
Thermal correction to Energy 0.238274 Eh
Thermal correction to Enthalpy 0.239219 Eh
Thermal correction to Gibbs Free Energy 0.185753 Eh
Sum of electronic and zero-point Energies -602.696887 Eh
Sum of electronic and thermal Energies -602.683856 Eh
Sum of electronic and thermal Enthalpies -602.682912 Eh
Sum of electronic and thermal Free Energies -602.736377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7003 0.1365 -0.0026 0.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3457 -65.1894 -81.4253 0.5060 -0.3374 0.1661

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