GENERAL INFO

Title: 000033444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 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: -665.376050245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0529 2.7372 -0.0894 2.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8431 -89.3658 -93.1698 -0.1956 0.0197 0.3131

JOB |

Energies

Energy Value Units
SCF Done: -665.376046992 Eh
Zero-point correction 0.289584 Eh
Thermal correction to Energy 0.305993 Eh
Thermal correction to Enthalpy 0.306937 Eh
Thermal correction to Gibbs Free Energy 0.245375 Eh
Sum of electronic and zero-point Energies -665.086463 Eh
Sum of electronic and thermal Energies -665.070054 Eh
Sum of electronic and thermal Enthalpies -665.069110 Eh
Sum of electronic and thermal Free Energies -665.130672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.7375 0.0912 2.7390

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8485 -90.0204 -93.1612 -0.0068 -0.3427 0.3112

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