GENERAL INFO

Title: 000237375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144551
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: -1070.95428038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4238 -0.4935 1.0697 6.5309

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5820 -104.6689 -108.9607 -6.7287 -1.3144 -2.9872

JOB |

Energies

Energy Value Units
SCF Done: -1070.95413241 Eh
Zero-point correction 0.288884 Eh
Thermal correction to Energy 0.307290 Eh
Thermal correction to Enthalpy 0.308234 Eh
Thermal correction to Gibbs Free Energy 0.240264 Eh
Sum of electronic and zero-point Energies -1070.665249 Eh
Sum of electronic and thermal Energies -1070.646842 Eh
Sum of electronic and thermal Enthalpies -1070.645898 Eh
Sum of electronic and thermal Free Energies -1070.713869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4990 -0.2690 -0.5821 6.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1640 -104.3038 -108.5892 3.0162 3.9284 -3.5592

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