GENERAL INFO

Title: 000236438
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NS
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: -688.755357686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5008 -1.4444 -1.0794 3.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6860 -56.4847 -56.0419 -1.9173 -2.3096 0.0267

JOB |

Energies

Energy Value Units
SCF Done: -688.755331475 Eh
Zero-point correction 0.182933 Eh
Thermal correction to Energy 0.192922 Eh
Thermal correction to Enthalpy 0.193866 Eh
Thermal correction to Gibbs Free Energy 0.146698 Eh
Sum of electronic and zero-point Energies -688.572399 Eh
Sum of electronic and thermal Energies -688.562410 Eh
Sum of electronic and thermal Enthalpies -688.561466 Eh
Sum of electronic and thermal Free Energies -688.608634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0723 2.0377 1.0299 3.0834

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6172 -55.9590 -56.0823 1.2259 1.9730 -0.1047

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