GENERAL INFO

Title: 000033325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 O 2 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: -1264.82617916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5479 -0.1501 1.2532 1.3759

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1362 -116.0611 -130.5773 0.0060 -7.5765 2.8586

JOB |

Energies

Energy Value Units
SCF Done: -1264.82618842 Eh
Zero-point correction 0.384362 Eh
Thermal correction to Energy 0.407066 Eh
Thermal correction to Enthalpy 0.408010 Eh
Thermal correction to Gibbs Free Energy 0.332507 Eh
Sum of electronic and zero-point Energies -1264.441826 Eh
Sum of electronic and thermal Energies -1264.419122 Eh
Sum of electronic and thermal Enthalpies -1264.418178 Eh
Sum of electronic and thermal Free Energies -1264.493682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7580 -0.2105 1.1291 1.3761

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8522 -116.2898 -133.2700 -2.5084 -8.7170 1.6388

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