GENERAL INFO

Title: 000257069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17NO2S
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: -955.639032748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9779 -1.4654 -2.2444 2.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8275 -86.7454 -93.2799 -6.6272 2.4236 2.3323

JOB |

Energies

Energy Value Units
SCF Done: -955.639010867 Eh
Zero-point correction 0.251709 Eh
Thermal correction to Energy 0.266769 Eh
Thermal correction to Enthalpy 0.267713 Eh
Thermal correction to Gibbs Free Energy 0.210675 Eh
Sum of electronic and zero-point Energies -955.387302 Eh
Sum of electronic and thermal Energies -955.372242 Eh
Sum of electronic and thermal Enthalpies -955.371298 Eh
Sum of electronic and thermal Free Energies -955.428336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8942 -1.1147 -2.4693 2.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5181 -86.8444 -92.9729 -7.0666 1.4848 3.3209

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