GENERAL INFO

Title: 000284421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO2S
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: -1299.11919295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9279 3.4082 -1.7035 4.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8076 -139.6423 -135.7645 -15.0297 6.9861 0.6570

JOB |

Energies

Energy Value Units
SCF Done: -1299.11912470 Eh
Zero-point correction 0.324834 Eh
Thermal correction to Energy 0.345217 Eh
Thermal correction to Enthalpy 0.346161 Eh
Thermal correction to Gibbs Free Energy 0.272668 Eh
Sum of electronic and zero-point Energies -1298.794291 Eh
Sum of electronic and thermal Energies -1298.773908 Eh
Sum of electronic and thermal Enthalpies -1298.772964 Eh
Sum of electronic and thermal Free Energies -1298.846457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2330 3.3907 2.2852 4.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6571 -142.7721 -137.2979 8.4798 7.7424 -3.3851

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