GENERAL INFO

Title: 000008685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1204.50111859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4477 -3.8927 0.8140 4.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0077 -95.2335 -93.0396 4.3796 0.2233 3.1713

JOB |

Energies

Energy Value Units
SCF Done: -1204.50110912 Eh
Zero-point correction 0.265057 Eh
Thermal correction to Energy 0.281281 Eh
Thermal correction to Enthalpy 0.282226 Eh
Thermal correction to Gibbs Free Energy 0.219104 Eh
Sum of electronic and zero-point Energies -1204.236052 Eh
Sum of electronic and thermal Energies -1204.219828 Eh
Sum of electronic and thermal Enthalpies -1204.218884 Eh
Sum of electronic and thermal Free Energies -1204.282005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4394 -3.8864 -0.8573 4.2321

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9898 -92.4596 -93.1810 -3.9655 0.0732 -2.8715

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