GENERAL INFO

Title: 000261061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO2S
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: -878.106071025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5628 -0.2718 4.2280 4.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2285 -77.6668 -80.2000 2.0474 -0.1749 -0.2641

JOB |

Energies

Energy Value Units
SCF Done: -878.106084045 Eh
Zero-point correction 0.212497 Eh
Thermal correction to Energy 0.227536 Eh
Thermal correction to Enthalpy 0.228480 Eh
Thermal correction to Gibbs Free Energy 0.169309 Eh
Sum of electronic and zero-point Energies -877.893587 Eh
Sum of electronic and thermal Energies -877.878548 Eh
Sum of electronic and thermal Enthalpies -877.877604 Eh
Sum of electronic and thermal Free Energies -877.936775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5369 -1.5722 -3.9378 4.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0824 -77.5596 -81.1299 -1.0758 -0.0770 -0.2039

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