GENERAL INFO

Title: 000064575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 1 O 2 S 1
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: -1263.49643331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0566 4.6601 -2.2185 5.1616

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5406 -140.4751 -135.7788 -12.8264 3.7671 8.1313

JOB |

Energies

Energy Value Units
SCF Done: -1263.49585154 Eh
Zero-point correction 0.367595 Eh
Thermal correction to Energy 0.386113 Eh
Thermal correction to Enthalpy 0.387057 Eh
Thermal correction to Gibbs Free Energy 0.319458 Eh
Sum of electronic and zero-point Energies -1263.128256 Eh
Sum of electronic and thermal Energies -1263.109738 Eh
Sum of electronic and thermal Enthalpies -1263.108794 Eh
Sum of electronic and thermal Free Energies -1263.176393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1186 4.4506 2.6117 5.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0538 -140.0882 -136.4551 11.8016 5.5420 -7.8762

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