GENERAL INFO

Title: 000269930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21NO2S
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: -1224.27891602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2142 7.8478 -0.0037 8.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3150 -144.7488 -124.4734 13.2672 0.0003 0.0202

JOB |

Energies

Energy Value Units
SCF Done: -1224.27890334 Eh
Zero-point correction 0.341415 Eh
Thermal correction to Energy 0.359268 Eh
Thermal correction to Enthalpy 0.360212 Eh
Thermal correction to Gibbs Free Energy 0.295042 Eh
Sum of electronic and zero-point Energies -1223.937489 Eh
Sum of electronic and thermal Energies -1223.919635 Eh
Sum of electronic and thermal Enthalpies -1223.918691 Eh
Sum of electronic and thermal Free Energies -1223.983861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1033 -7.8782 -0.0013 8.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6669 -143.3119 -124.4735 14.2737 0.0050 -0.0081

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