GENERAL INFO

Title: 000290649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO2S
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: -1183.73508370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4987 4.2696 0.2105 4.5299

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6111 -128.6707 -113.6143 -2.3227 -0.0324 -0.4744

JOB |

Energies

Energy Value Units
SCF Done: -1183.73502384 Eh
Zero-point correction 0.287161 Eh
Thermal correction to Energy 0.303649 Eh
Thermal correction to Enthalpy 0.304594 Eh
Thermal correction to Gibbs Free Energy 0.241350 Eh
Sum of electronic and zero-point Energies -1183.447863 Eh
Sum of electronic and thermal Energies -1183.431374 Eh
Sum of electronic and thermal Enthalpies -1183.430430 Eh
Sum of electronic and thermal Free Energies -1183.493673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5970 0.0673 -4.2391 4.5304

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4783 -113.5976 -129.2186 0.2342 1.5465 0.0725

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