GENERAL INFO

Title: 000005216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -1006.98761148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0527 6.0364 0.0008 6.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0033 -92.2016 -85.1506 0.2292 -0.0626 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1006.98761128 Eh
Zero-point correction 0.197886 Eh
Thermal correction to Energy 0.210172 Eh
Thermal correction to Enthalpy 0.211116 Eh
Thermal correction to Gibbs Free Energy 0.158714 Eh
Sum of electronic and zero-point Energies -1006.789726 Eh
Sum of electronic and thermal Energies -1006.777440 Eh
Sum of electronic and thermal Enthalpies -1006.776495 Eh
Sum of electronic and thermal Free Energies -1006.828897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0028 -6.0366 0.0003 6.0366

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0013 -89.7296 -85.1506 -0.0004 0.0663 0.0005

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