GENERAL INFO

Title: 000227700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13NO2S
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: -839.061450240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1731 -1.5539 0.6316 1.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9601 -63.3977 -69.5152 0.1455 -4.2645 -7.5289

JOB |

Energies

Energy Value Units
SCF Done: -839.061468553 Eh
Zero-point correction 0.188409 Eh
Thermal correction to Energy 0.201725 Eh
Thermal correction to Enthalpy 0.202669 Eh
Thermal correction to Gibbs Free Energy 0.147834 Eh
Sum of electronic and zero-point Energies -838.873060 Eh
Sum of electronic and thermal Energies -838.859744 Eh
Sum of electronic and thermal Enthalpies -838.858800 Eh
Sum of electronic and thermal Free Energies -838.913634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0913 -1.1968 -1.1842 1.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1875 -63.3824 -69.6440 4.7610 -1.5340 6.9737

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