GENERAL INFO

Title: 000152712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 Cl 1 N 1 O 5 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: -1908.06671616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1307 1.7432 -1.1272 3.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3767 -174.0688 -149.5357 21.1820 2.6389 0.0203

JOB |

Energies

Energy Value Units
SCF Done: -1908.06666304 Eh
Zero-point correction 0.317061 Eh
Thermal correction to Energy 0.341184 Eh
Thermal correction to Enthalpy 0.342128 Eh
Thermal correction to Gibbs Free Energy 0.260484 Eh
Sum of electronic and zero-point Energies -1907.749602 Eh
Sum of electronic and thermal Energies -1907.725479 Eh
Sum of electronic and thermal Enthalpies -1907.724535 Eh
Sum of electronic and thermal Free Energies -1907.806179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9867 2.2701 0.1798 3.7558

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7530 -166.6270 -158.7000 13.6170 13.7106 -12.2787

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