GENERAL INFO

Title: 000279690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3S
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: -1374.28847703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6412 4.9455 -1.0178 5.0897

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2401 -140.5763 -140.7200 -6.2651 -2.4510 -6.7835

JOB |

Energies

Energy Value Units
SCF Done: -1374.28846660 Eh
Zero-point correction 0.328500 Eh
Thermal correction to Energy 0.349663 Eh
Thermal correction to Enthalpy 0.350607 Eh
Thermal correction to Gibbs Free Energy 0.275344 Eh
Sum of electronic and zero-point Energies -1373.959967 Eh
Sum of electronic and thermal Energies -1373.938804 Eh
Sum of electronic and thermal Enthalpies -1373.937860 Eh
Sum of electronic and thermal Free Energies -1374.013122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8628 4.0862 1.0023 5.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9447 -140.5734 -140.2497 -3.9741 -1.5937 7.0495

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