GENERAL INFO

Title: 000229601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17NO2S
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: -1069.61971035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7623 -3.4224 0.7611 3.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5646 -102.0141 -108.9952 -1.7808 5.0219 -1.5803

JOB |

Energies

Energy Value Units
SCF Done: -1069.61970815 Eh
Zero-point correction 0.268935 Eh
Thermal correction to Energy 0.284630 Eh
Thermal correction to Enthalpy 0.285574 Eh
Thermal correction to Gibbs Free Energy 0.223290 Eh
Sum of electronic and zero-point Energies -1069.350774 Eh
Sum of electronic and thermal Energies -1069.335078 Eh
Sum of electronic and thermal Enthalpies -1069.334134 Eh
Sum of electronic and thermal Free Energies -1069.396418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9411 3.3175 -0.7888 3.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7649 -103.0362 -109.2677 0.0185 -4.2194 -1.1314

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