GENERAL INFO

Title: 000108077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 Cl 1 N 6 O 1
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: -1175.39010852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6977 -4.8099 -0.2457 8.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6504 -106.3818 -99.7310 0.3669 -1.4129 -0.3007

JOB |

Energies

Energy Value Units
SCF Done: -1175.39006765 Eh
Zero-point correction 0.220574 Eh
Thermal correction to Energy 0.237755 Eh
Thermal correction to Enthalpy 0.238699 Eh
Thermal correction to Gibbs Free Energy 0.173379 Eh
Sum of electronic and zero-point Energies -1175.169494 Eh
Sum of electronic and thermal Energies -1175.152313 Eh
Sum of electronic and thermal Enthalpies -1175.151369 Eh
Sum of electronic and thermal Free Energies -1175.216688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3305 -3.7777 -0.2288 8.2498

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7755 -104.8904 -99.7157 -0.8773 -1.5830 -0.3282

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