GENERAL INFO

Title: 000272251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19NO2S
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: -1032.73181281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9782 6.4297 -0.4714 8.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0295 -114.5493 -92.7717 13.3394 -4.9408 0.3862

JOB |

Energies

Energy Value Units
SCF Done: -1032.73171861 Eh
Zero-point correction 0.287005 Eh
Thermal correction to Energy 0.302207 Eh
Thermal correction to Enthalpy 0.303151 Eh
Thermal correction to Gibbs Free Energy 0.244244 Eh
Sum of electronic and zero-point Energies -1032.444713 Eh
Sum of electronic and thermal Energies -1032.429512 Eh
Sum of electronic and thermal Enthalpies -1032.428568 Eh
Sum of electronic and thermal Free Energies -1032.487475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5226 4.8085 -0.8247 8.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3963 -106.1538 -93.3043 -11.3977 -0.5408 4.6147

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