GENERAL INFO

Title: 000225555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H22Cl2NPS
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: -2107.51134962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7828 -0.6240 0.9397 5.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.6571 -125.9418 -126.9770 2.9918 -3.1131 -1.6069

JOB |

Energies

Energy Value Units
SCF Done: -2107.51134674 Eh
Zero-point correction 0.309534 Eh
Thermal correction to Energy 0.330329 Eh
Thermal correction to Enthalpy 0.331273 Eh
Thermal correction to Gibbs Free Energy 0.254810 Eh
Sum of electronic and zero-point Energies -2107.201813 Eh
Sum of electronic and thermal Energies -2107.181018 Eh
Sum of electronic and thermal Enthalpies -2107.180074 Eh
Sum of electronic and thermal Free Energies -2107.256537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7883 0.6687 0.8733 5.8918

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8024 -126.0559 -126.7293 2.6702 0.9308 1.6650

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