GENERAL INFO

Title: 000282266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO2S
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: -879.331093179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0903 3.1863 -3.8661 6.4676

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0475 -80.1100 -85.5002 -1.6851 13.1474 2.9325

JOB |

Energies

Energy Value Units
SCF Done: -879.331092988 Eh
Zero-point correction 0.236442 Eh
Thermal correction to Energy 0.251613 Eh
Thermal correction to Enthalpy 0.252557 Eh
Thermal correction to Gibbs Free Energy 0.193062 Eh
Sum of electronic and zero-point Energies -879.094651 Eh
Sum of electronic and thermal Energies -879.079480 Eh
Sum of electronic and thermal Enthalpies -879.078536 Eh
Sum of electronic and thermal Free Energies -879.138031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0897 4.2551 -2.6462 6.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6187 -82.2153 -80.3282 10.6242 0.0145 1.7404

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