GENERAL INFO

Title: 000294589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18Cl2NO5PS
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: -2442.75723622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5721 3.4921 1.3252 4.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5464 -136.2995 -147.2389 -11.5833 -8.2393 0.7072

JOB |

Energies

Energy Value Units
SCF Done: -2442.75725257 Eh
Zero-point correction 0.278063 Eh
Thermal correction to Energy 0.303192 Eh
Thermal correction to Enthalpy 0.304136 Eh
Thermal correction to Gibbs Free Energy 0.217913 Eh
Sum of electronic and zero-point Energies -2442.479190 Eh
Sum of electronic and thermal Energies -2442.454061 Eh
Sum of electronic and thermal Enthalpies -2442.453117 Eh
Sum of electronic and thermal Free Energies -2442.539340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3046 -3.5241 -1.5164 4.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4761 -136.3734 -148.1601 9.5651 6.6416 0.2175

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