GENERAL INFO

Title: 000163869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 5 S 2
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: -1889.41943051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9239 -3.1370 1.2094 3.8736

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4861 -163.0981 -175.9189 -5.5859 -22.5641 -10.0442

JOB |

Energies

Energy Value Units
SCF Done: -1889.41942617 Eh
Zero-point correction 0.419577 Eh
Thermal correction to Energy 0.447618 Eh
Thermal correction to Enthalpy 0.448562 Eh
Thermal correction to Gibbs Free Energy 0.359253 Eh
Sum of electronic and zero-point Energies -1888.999850 Eh
Sum of electronic and thermal Energies -1888.971808 Eh
Sum of electronic and thermal Enthalpies -1888.970864 Eh
Sum of electronic and thermal Free Energies -1889.060173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2374 -1.2484 1.7207 3.8730

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1718 -180.5020 -164.4499 -9.4158 -11.6508 -19.3418

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