GENERAL INFO

Title: 000232564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO2S
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: -1070.80138296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9307 2.0823 -2.3788 4.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9283 -104.0912 -107.7303 4.9306 -1.5765 3.4811

JOB |

Energies

Energy Value Units
SCF Done: -1070.80132730 Eh
Zero-point correction 0.288332 Eh
Thermal correction to Energy 0.306678 Eh
Thermal correction to Enthalpy 0.307622 Eh
Thermal correction to Gibbs Free Energy 0.239440 Eh
Sum of electronic and zero-point Energies -1070.512995 Eh
Sum of electronic and thermal Energies -1070.494649 Eh
Sum of electronic and thermal Enthalpies -1070.493705 Eh
Sum of electronic and thermal Free Energies -1070.561887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8469 1.9201 -2.6065 4.3111

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3210 -104.4612 -108.0955 4.8057 -0.3431 3.8548

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