GENERAL INFO

Title: 000141080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 1 O 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: -838.848091783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7719 -3.4859 0.0827 5.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5488 -73.4895 -75.7938 -1.8103 -1.1254 -0.4209

JOB |

Energies

Energy Value Units
SCF Done: -838.848109489 Eh
Zero-point correction 0.176643 Eh
Thermal correction to Energy 0.187458 Eh
Thermal correction to Enthalpy 0.188402 Eh
Thermal correction to Gibbs Free Energy 0.140504 Eh
Sum of electronic and zero-point Energies -838.671466 Eh
Sum of electronic and thermal Energies -838.660652 Eh
Sum of electronic and thermal Enthalpies -838.659708 Eh
Sum of electronic and thermal Free Energies -838.707605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7189 1.4883 -0.0919 5.9101

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1887 -71.2708 -75.7882 0.4854 1.1885 0.0315

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