GENERAL INFO

Title: 000222871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2S
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: -913.810061956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3503 1.5427 3.1921 4.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9278 -79.2335 -82.4772 2.9752 11.0110 -3.3048

JOB |

Energies

Energy Value Units
SCF Done: -913.810049913 Eh
Zero-point correction 0.175366 Eh
Thermal correction to Energy 0.189025 Eh
Thermal correction to Enthalpy 0.189969 Eh
Thermal correction to Gibbs Free Energy 0.134698 Eh
Sum of electronic and zero-point Energies -913.634684 Eh
Sum of electronic and thermal Energies -913.621025 Eh
Sum of electronic and thermal Enthalpies -913.620081 Eh
Sum of electronic and thermal Free Energies -913.675352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3162 1.7776 3.1043 4.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1693 -79.3350 -82.3345 3.0304 9.9781 -3.2058

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