GENERAL INFO

Title: 000033420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21832
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: -626.109984460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7351 0.3359 -0.6474 1.8822

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7788 -70.8243 -86.6308 1.3353 2.8299 -0.8584

JOB |

Energies

Energy Value Units
SCF Done: -626.109954504 Eh
Zero-point correction 0.262353 Eh
Thermal correction to Energy 0.277692 Eh
Thermal correction to Enthalpy 0.278636 Eh
Thermal correction to Gibbs Free Energy 0.217736 Eh
Sum of electronic and zero-point Energies -625.847602 Eh
Sum of electronic and thermal Energies -625.832263 Eh
Sum of electronic and thermal Enthalpies -625.831319 Eh
Sum of electronic and thermal Free Energies -625.892219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4844 0.9424 -0.6710 1.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0991 -72.4079 -86.6042 2.9252 2.5543 -1.6489

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