GENERAL INFO

Title: 000219914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128539
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: -993.633529079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2074 0.2262 -0.0099 6.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9906 -101.6984 -90.5634 5.8380 0.0850 -0.0285

JOB |

Energies

Energy Value Units
SCF Done: -993.633544886 Eh
Zero-point correction 0.254275 Eh
Thermal correction to Energy 0.272121 Eh
Thermal correction to Enthalpy 0.273065 Eh
Thermal correction to Gibbs Free Energy 0.204222 Eh
Sum of electronic and zero-point Energies -993.379269 Eh
Sum of electronic and thermal Energies -993.361424 Eh
Sum of electronic and thermal Enthalpies -993.360479 Eh
Sum of electronic and thermal Free Energies -993.429323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2106 -0.1067 0.0001 6.2115

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4832 -101.9219 -90.5632 6.7683 0.0003 0.0004

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