GENERAL INFO

Title: 000230347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO3S
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: -1071.01197043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8071 0.6073 -4.3663 7.2908

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9184 -106.6130 -102.5317 0.5237 -21.2797 -0.8915

JOB |

Energies

Energy Value Units
SCF Done: -1071.01196069 Eh
Zero-point correction 0.303656 Eh
Thermal correction to Energy 0.322289 Eh
Thermal correction to Enthalpy 0.323233 Eh
Thermal correction to Gibbs Free Energy 0.253912 Eh
Sum of electronic and zero-point Energies -1070.708305 Eh
Sum of electronic and thermal Energies -1070.689672 Eh
Sum of electronic and thermal Enthalpies -1070.688728 Eh
Sum of electronic and thermal Free Energies -1070.758049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0142 -2.9504 -2.8789 7.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7758 -101.2691 -105.6870 11.7732 14.8117 3.3266

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