GENERAL INFO

Title: 000200670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 Cl 1 N 1 O 5 P 1 S 2
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: -2416.82519757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8008 -0.4461 -4.3865 8.1050

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5598 -140.3907 -153.3179 5.2283 20.3251 3.7317

JOB |

Energies

Energy Value Units
SCF Done: -2416.82520598 Eh
Zero-point correction 0.245328 Eh
Thermal correction to Energy 0.270469 Eh
Thermal correction to Enthalpy 0.271413 Eh
Thermal correction to Gibbs Free Energy 0.186444 Eh
Sum of electronic and zero-point Energies -2416.579878 Eh
Sum of electronic and thermal Energies -2416.554737 Eh
Sum of electronic and thermal Enthalpies -2416.553793 Eh
Sum of electronic and thermal Free Energies -2416.638762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7813 1.3567 4.2259 8.1046

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8030 -139.6834 -155.6658 -9.9130 -20.2387 0.2340

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