GENERAL INFO

Title: 000212626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO3S
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: -1143.75021971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0933 3.3055 -0.1129 3.4834

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1221 -106.0118 -107.6653 -12.4957 1.0376 -5.5758

JOB |

Energies

Energy Value Units
SCF Done: -1143.75015304 Eh
Zero-point correction 0.252505 Eh
Thermal correction to Energy 0.269265 Eh
Thermal correction to Enthalpy 0.270209 Eh
Thermal correction to Gibbs Free Energy 0.205837 Eh
Sum of electronic and zero-point Energies -1143.497648 Eh
Sum of electronic and thermal Energies -1143.480889 Eh
Sum of electronic and thermal Enthalpies -1143.479944 Eh
Sum of electronic and thermal Free Energies -1143.544316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9835 -3.2534 0.7652 3.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3044 -101.7878 -109.4700 -12.7643 4.1519 2.9838

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