GENERAL INFO

Title: 000102512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81983
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: -1548.70787000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6481 -4.6244 0.1565 5.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7647 -138.1134 -130.5105 5.9186 -5.1022 5.8072

JOB |

Energies

Energy Value Units
SCF Done: -1548.70783853 Eh
Zero-point correction 0.379444 Eh
Thermal correction to Energy 0.404480 Eh
Thermal correction to Enthalpy 0.405424 Eh
Thermal correction to Gibbs Free Energy 0.318552 Eh
Sum of electronic and zero-point Energies -1548.328395 Eh
Sum of electronic and thermal Energies -1548.303358 Eh
Sum of electronic and thermal Enthalpies -1548.302414 Eh
Sum of electronic and thermal Free Energies -1548.389287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1076 4.2221 0.1715 5.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7392 -133.8698 -130.4600 3.8729 5.1612 -4.7662

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