GENERAL INFO

Title: 000239834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153655
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: -878.288428408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8982 1.2444 2.4150 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9805 -68.4418 -83.0013 8.3659 -0.2606 -1.5829

JOB |

Energies

Energy Value Units
SCF Done: -878.288421220 Eh
Zero-point correction 0.215940 Eh
Thermal correction to Energy 0.230261 Eh
Thermal correction to Enthalpy 0.231206 Eh
Thermal correction to Gibbs Free Energy 0.173121 Eh
Sum of electronic and zero-point Energies -878.072481 Eh
Sum of electronic and thermal Energies -878.058160 Eh
Sum of electronic and thermal Enthalpies -878.057216 Eh
Sum of electronic and thermal Free Energies -878.115300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0336 1.0961 -2.4324 2.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3259 -67.9041 -82.0543 -7.8322 -0.3470 -0.4551

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