GENERAL INFO

Title: 000059423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 Cl 1 N 1 O 3 S 1
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: -1529.42032917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9564 1.9748 1.3689 2.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9024 -99.8365 -121.5996 -1.9703 16.7689 6.7838

JOB |

Energies

Energy Value Units
SCF Done: -1529.42035866 Eh
Zero-point correction 0.271810 Eh
Thermal correction to Energy 0.292290 Eh
Thermal correction to Enthalpy 0.293234 Eh
Thermal correction to Gibbs Free Energy 0.219632 Eh
Sum of electronic and zero-point Energies -1529.148548 Eh
Sum of electronic and thermal Energies -1529.128069 Eh
Sum of electronic and thermal Enthalpies -1529.127125 Eh
Sum of electronic and thermal Free Energies -1529.200727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2831 1.3382 1.8034 2.5864

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6037 -101.8577 -116.4411 -4.8890 17.3588 7.3333

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