GENERAL INFO

Title: 000035711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1322.59975672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6703 2.2040 -1.8318 3.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9069 -99.1783 -97.9782 -7.0315 -0.7435 2.4628

JOB |

Energies

Energy Value Units
SCF Done: -1322.59976680 Eh
Zero-point correction 0.366710 Eh
Thermal correction to Energy 0.386139 Eh
Thermal correction to Enthalpy 0.387083 Eh
Thermal correction to Gibbs Free Energy 0.317601 Eh
Sum of electronic and zero-point Energies -1322.233057 Eh
Sum of electronic and thermal Energies -1322.213628 Eh
Sum of electronic and thermal Enthalpies -1322.212683 Eh
Sum of electronic and thermal Free Energies -1322.282166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1793 1.4867 1.8518 5.6978

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5119 -91.8253 -98.1614 6.1625 -0.0335 -2.0276

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