GENERAL INFO

Title: 000233764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2S
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: -1339.64708455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6774 1.1694 0.0373 1.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3457 -133.2078 -139.7472 -8.3766 3.8149 -5.7898

JOB |

Energies

Energy Value Units
SCF Done: -1339.64698392 Eh
Zero-point correction 0.376013 Eh
Thermal correction to Energy 0.397136 Eh
Thermal correction to Enthalpy 0.398080 Eh
Thermal correction to Gibbs Free Energy 0.322396 Eh
Sum of electronic and zero-point Energies -1339.270971 Eh
Sum of electronic and thermal Energies -1339.249848 Eh
Sum of electronic and thermal Enthalpies -1339.248904 Eh
Sum of electronic and thermal Free Energies -1339.324588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0885 -0.7671 -0.2369 1.3525

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8408 -137.0847 -141.5538 6.4136 -4.6241 -3.2883

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