GENERAL INFO

Title: 000096656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 1 S 1
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: -842.160566776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6234 -0.1193 0.0238 1.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0341 -74.0804 -82.5389 2.0489 4.3798 -4.2508

JOB |

Energies

Energy Value Units
SCF Done: -842.160596371 Eh
Zero-point correction 0.225761 Eh
Thermal correction to Energy 0.238916 Eh
Thermal correction to Enthalpy 0.239860 Eh
Thermal correction to Gibbs Free Energy 0.183456 Eh
Sum of electronic and zero-point Energies -841.934835 Eh
Sum of electronic and thermal Energies -841.921680 Eh
Sum of electronic and thermal Enthalpies -841.920736 Eh
Sum of electronic and thermal Free Energies -841.977141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6248 -0.0888 -0.0446 1.6278

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7884 -72.7296 -83.7093 1.6960 4.2959 -2.1237

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