GENERAL INFO

Title: 000284319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19NO2S
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: -1108.85815432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5257 -6.8378 0.7602 6.8999

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5081 -128.8349 -109.4232 -3.0507 5.1141 1.1536

JOB |

Energies

Energy Value Units
SCF Done: -1108.85807269 Eh
Zero-point correction 0.293203 Eh
Thermal correction to Energy 0.311977 Eh
Thermal correction to Enthalpy 0.312922 Eh
Thermal correction to Gibbs Free Energy 0.246910 Eh
Sum of electronic and zero-point Energies -1108.564870 Eh
Sum of electronic and thermal Energies -1108.546095 Eh
Sum of electronic and thermal Enthalpies -1108.545151 Eh
Sum of electronic and thermal Free Energies -1108.611163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1276 6.8308 0.9682 6.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9147 -126.8673 -109.6383 -3.5738 -4.8913 -1.3914

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