GENERAL INFO

Title: 000284420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO2S
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: -1259.87138654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5515 -3.9808 -5.8264 7.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9471 -131.0379 -139.0948 -0.9345 -2.1754 -13.2573

JOB |

Energies

Energy Value Units
SCF Done: -1259.87140809 Eh
Zero-point correction 0.296697 Eh
Thermal correction to Energy 0.316111 Eh
Thermal correction to Enthalpy 0.317055 Eh
Thermal correction to Gibbs Free Energy 0.245946 Eh
Sum of electronic and zero-point Energies -1259.574711 Eh
Sum of electronic and thermal Energies -1259.555297 Eh
Sum of electronic and thermal Enthalpies -1259.554353 Eh
Sum of electronic and thermal Free Energies -1259.625462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2502 5.6127 3.7734 7.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9177 -138.6511 -128.3323 2.9110 2.9245 -11.2265

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