GENERAL INFO

Title: 000022206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 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: -1085.49285038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6179 5.3436 0.0039 5.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4753 -100.8794 -98.3276 13.6529 -0.0389 -0.0150

JOB |

Energies

Energy Value Units
SCF Done: -1085.49288677 Eh
Zero-point correction 0.252638 Eh
Thermal correction to Energy 0.269351 Eh
Thermal correction to Enthalpy 0.270295 Eh
Thermal correction to Gibbs Free Energy 0.207484 Eh
Sum of electronic and zero-point Energies -1085.240248 Eh
Sum of electronic and thermal Energies -1085.223536 Eh
Sum of electronic and thermal Enthalpies -1085.222592 Eh
Sum of electronic and thermal Free Energies -1085.285403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9441 4.4557 -0.0007 5.9506

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3438 -92.0885 -98.3277 -14.1784 -0.0412 0.0172

Report data Creative Commons License
This HTML file Creative Commons License