GENERAL INFO

Title: 000246416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16Cl2NOPS
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: -2217.08817733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9625 1.8533 -4.7197 5.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4624 -126.9686 -155.0883 3.7300 2.3025 2.2175

JOB |

Energies

Energy Value Units
SCF Done: -2217.08804702 Eh
Zero-point correction 0.252286 Eh
Thermal correction to Energy 0.272629 Eh
Thermal correction to Enthalpy 0.273573 Eh
Thermal correction to Gibbs Free Energy 0.199563 Eh
Sum of electronic and zero-point Energies -2216.835761 Eh
Sum of electronic and thermal Energies -2216.815418 Eh
Sum of electronic and thermal Enthalpies -2216.814474 Eh
Sum of electronic and thermal Free Energies -2216.888484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7079 2.7151 -0.1579 5.4370

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8558 -149.8918 -126.7454 7.8153 -2.0430 6.3236

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