GENERAL INFO

Title: 000077795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -626.113991936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0221 3.5567 0.0006 3.5568

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6943 -88.0021 -86.9562 -0.1027 0.0088 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -626.113989688 Eh
Zero-point correction 0.262913 Eh
Thermal correction to Energy 0.278235 Eh
Thermal correction to Enthalpy 0.279179 Eh
Thermal correction to Gibbs Free Energy 0.220012 Eh
Sum of electronic and zero-point Energies -625.851077 Eh
Sum of electronic and thermal Energies -625.835755 Eh
Sum of electronic and thermal Enthalpies -625.834810 Eh
Sum of electronic and thermal Free Energies -625.893978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -3.5567 0.0077 3.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7036 -89.1247 -86.9470 0.0045 -0.3719 0.0032

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