GENERAL INFO

Title: 000275334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192042
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: -1107.78638510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3426 0.5325 0.3231 2.4240

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8174 -105.6258 -107.2840 4.1347 5.2633 -4.1766

JOB |

Energies

Energy Value Units
SCF Done: -1107.78637297 Eh
Zero-point correction 0.272248 Eh
Thermal correction to Energy 0.291029 Eh
Thermal correction to Enthalpy 0.291973 Eh
Thermal correction to Gibbs Free Energy 0.218765 Eh
Sum of electronic and zero-point Energies -1107.514125 Eh
Sum of electronic and thermal Energies -1107.495344 Eh
Sum of electronic and thermal Enthalpies -1107.494400 Eh
Sum of electronic and thermal Free Energies -1107.567608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3278 -0.6732 0.0518 2.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5250 -109.6935 -103.5537 5.5878 -2.5104 3.1415

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