GENERAL INFO

Title: 000249124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153570
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14Cl2NOPS2
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: -2461.67458860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0551 1.6141 -0.9470 4.4661

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1413 -137.8513 -127.8681 1.2412 -1.9494 9.3685

JOB |

Energies

Energy Value Units
SCF Done: -2461.67457508 Eh
Zero-point correction 0.212357 Eh
Thermal correction to Energy 0.229960 Eh
Thermal correction to Enthalpy 0.230904 Eh
Thermal correction to Gibbs Free Energy 0.163794 Eh
Sum of electronic and zero-point Energies -2461.462218 Eh
Sum of electronic and thermal Energies -2461.444615 Eh
Sum of electronic and thermal Enthalpies -2461.443671 Eh
Sum of electronic and thermal Free Energies -2461.510781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4182 0.5890 0.2756 4.4658

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8313 -141.3770 -122.6860 6.3204 0.1566 -3.1339

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