GENERAL INFO

Title: 000285290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO2S
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: -1107.83468623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6389 2.8817 -2.0066 3.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1669 -103.0615 -106.8140 -1.8103 14.5743 -3.3068

JOB |

Energies

Energy Value Units
SCF Done: -1107.83461480 Eh
Zero-point correction 0.272673 Eh
Thermal correction to Energy 0.290920 Eh
Thermal correction to Enthalpy 0.291864 Eh
Thermal correction to Gibbs Free Energy 0.223577 Eh
Sum of electronic and zero-point Energies -1107.561942 Eh
Sum of electronic and thermal Energies -1107.543695 Eh
Sum of electronic and thermal Enthalpies -1107.542751 Eh
Sum of electronic and thermal Free Energies -1107.611038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6689 3.4461 0.6454 3.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1708 -101.6086 -109.9361 -12.6531 8.5965 3.9715

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