GENERAL INFO

Title: 000252800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2S
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: -1261.10640191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6895 2.0086 -2.9997 5.1618

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8439 -124.5078 -138.7157 7.8375 -13.1510 6.1823

JOB |

Energies

Energy Value Units
SCF Done: -1261.10637632 Eh
Zero-point correction 0.318063 Eh
Thermal correction to Energy 0.338581 Eh
Thermal correction to Enthalpy 0.339525 Eh
Thermal correction to Gibbs Free Energy 0.267077 Eh
Sum of electronic and zero-point Energies -1260.788313 Eh
Sum of electronic and thermal Energies -1260.767796 Eh
Sum of electronic and thermal Enthalpies -1260.766851 Eh
Sum of electronic and thermal Free Energies -1260.839299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3177 2.7693 -2.8230 5.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5703 -128.9084 -137.3496 7.7728 -9.6810 9.5032

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