GENERAL INFO

Title: 000157385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 31 Cl 1 N 2 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: -2008.52157173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7387 -5.0740 -1.5670 5.3616

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5088 -186.4852 -175.0624 -16.6346 -20.4642 0.5090

JOB |

Energies

Energy Value Units
SCF Done: -2008.52150136 Eh
Zero-point correction 0.473532 Eh
Thermal correction to Energy 0.502769 Eh
Thermal correction to Enthalpy 0.503713 Eh
Thermal correction to Gibbs Free Energy 0.412067 Eh
Sum of electronic and zero-point Energies -2008.047970 Eh
Sum of electronic and thermal Energies -2008.018732 Eh
Sum of electronic and thermal Enthalpies -2008.017788 Eh
Sum of electronic and thermal Free Energies -2008.109434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7347 4.9282 1.9790 5.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2477 -188.5096 -174.7055 13.8986 21.3483 -0.5356

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