GENERAL INFO

Title: 000257037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2S
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: -993.703550591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1064 2.0486 2.0004 2.8652

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3904 -97.7855 -92.2683 1.7403 5.8022 0.7606

JOB |

Energies

Energy Value Units
SCF Done: -993.703496732 Eh
Zero-point correction 0.256952 Eh
Thermal correction to Energy 0.273188 Eh
Thermal correction to Enthalpy 0.274132 Eh
Thermal correction to Gibbs Free Energy 0.212181 Eh
Sum of electronic and zero-point Energies -993.446545 Eh
Sum of electronic and thermal Energies -993.430309 Eh
Sum of electronic and thermal Enthalpies -993.429365 Eh
Sum of electronic and thermal Free Energies -993.491316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1671 -1.9253 2.1151 2.8650

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0986 -98.3958 -92.5122 1.3654 -5.9669 -0.0543

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