GENERAL INFO

Title: 000192152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1161.57280988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4817 2.3173 0.7090 4.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6846 -102.4476 -102.6933 2.0111 -2.2695 2.6251

JOB |

Energies

Energy Value Units
SCF Done: -1161.57281808 Eh
Zero-point correction 0.262845 Eh
Thermal correction to Energy 0.280964 Eh
Thermal correction to Enthalpy 0.281909 Eh
Thermal correction to Gibbs Free Energy 0.214482 Eh
Sum of electronic and zero-point Energies -1161.309973 Eh
Sum of electronic and thermal Energies -1161.291854 Eh
Sum of electronic and thermal Enthalpies -1161.290910 Eh
Sum of electronic and thermal Free Energies -1161.358336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3211 -2.5921 -0.4947 4.2418

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1507 -100.9617 -104.1661 -1.5167 -0.5472 0.8047

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