GENERAL INFO

Title: 000077356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 N 1 O 3 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: -1548.70474156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7325 -1.8406 -2.4498 5.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7411 -134.5078 -117.7258 8.6187 10.3420 -5.7752

JOB |

Energies

Energy Value Units
SCF Done: -1548.70478413 Eh
Zero-point correction 0.379725 Eh
Thermal correction to Energy 0.404692 Eh
Thermal correction to Enthalpy 0.405636 Eh
Thermal correction to Gibbs Free Energy 0.318520 Eh
Sum of electronic and zero-point Energies -1548.325060 Eh
Sum of electronic and thermal Energies -1548.300092 Eh
Sum of electronic and thermal Enthalpies -1548.299148 Eh
Sum of electronic and thermal Free Energies -1548.386264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7693 -2.6991 1.3255 5.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4737 -119.5195 -131.6163 9.1529 -5.8407 8.2442

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