GENERAL INFO

Title: 000279693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO2S
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: -1262.28435822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4361 -3.4945 -2.2131 4.3786

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0790 -137.4050 -131.2690 2.2439 -1.7432 -7.5385

JOB |

Energies

Energy Value Units
SCF Done: -1262.28434801 Eh
Zero-point correction 0.338817 Eh
Thermal correction to Energy 0.361021 Eh
Thermal correction to Enthalpy 0.361966 Eh
Thermal correction to Gibbs Free Energy 0.284095 Eh
Sum of electronic and zero-point Energies -1261.945531 Eh
Sum of electronic and thermal Energies -1261.923327 Eh
Sum of electronic and thermal Enthalpies -1261.922383 Eh
Sum of electronic and thermal Free Energies -1262.000253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1330 2.9697 3.0103 4.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1515 -133.2139 -134.6572 -0.6040 1.8139 -7.4285

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