GENERAL INFO

Title: 000217429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H33NO4S2
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: -1779.63570919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1669 -5.1993 -1.1988 8.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9349 -160.8507 -167.1946 -21.2849 -19.3728 -4.7504

JOB |

Energies

Energy Value Units
SCF Done: -1779.63559197 Eh
Zero-point correction 0.477932 Eh
Thermal correction to Energy 0.505672 Eh
Thermal correction to Enthalpy 0.506616 Eh
Thermal correction to Gibbs Free Energy 0.415136 Eh
Sum of electronic and zero-point Energies -1779.157660 Eh
Sum of electronic and thermal Energies -1779.129920 Eh
Sum of electronic and thermal Enthalpies -1779.128975 Eh
Sum of electronic and thermal Free Energies -1779.220456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5116 -4.8616 -0.6886 8.1554

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0788 -158.3418 -163.2730 20.3585 -10.7282 3.7442

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