GENERAL INFO

Title: 000266214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClN2OS
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: -1355.91720895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7337 1.0501 0.3364 1.3245

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1783 -98.1670 -90.6596 3.3643 6.6140 2.7900

JOB |

Energies

Energy Value Units
SCF Done: -1355.91712986 Eh
Zero-point correction 0.230362 Eh
Thermal correction to Energy 0.244839 Eh
Thermal correction to Enthalpy 0.245783 Eh
Thermal correction to Gibbs Free Energy 0.186321 Eh
Sum of electronic and zero-point Energies -1355.686768 Eh
Sum of electronic and thermal Energies -1355.672291 Eh
Sum of electronic and thermal Enthalpies -1355.671346 Eh
Sum of electronic and thermal Free Energies -1355.730808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7551 -1.0850 0.0796 1.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6755 -96.6810 -92.0996 4.8135 -5.3549 -4.4619

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