GENERAL INFO

Title: 000264243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163233
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: -1070.80480323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1336 4.2481 2.3748 4.9971

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1833 -114.1007 -106.3069 3.1674 -2.0693 -5.9493

JOB |

Energies

Energy Value Units
SCF Done: -1070.80481719 Eh
Zero-point correction 0.287295 Eh
Thermal correction to Energy 0.305703 Eh
Thermal correction to Enthalpy 0.306647 Eh
Thermal correction to Gibbs Free Energy 0.239943 Eh
Sum of electronic and zero-point Energies -1070.517522 Eh
Sum of electronic and thermal Energies -1070.499114 Eh
Sum of electronic and thermal Enthalpies -1070.498170 Eh
Sum of electronic and thermal Free Energies -1070.564875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3943 4.7627 -0.5885 4.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3037 -116.1799 -103.5918 -1.1636 -2.2537 1.3950

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