GENERAL INFO

Title: 000232145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139447
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: -1374.25854780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8018 -3.8891 4.8558 6.8230

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0673 -135.3625 -150.3767 -15.8887 -1.5180 4.9928

JOB |

Energies

Energy Value Units
SCF Done: -1374.25864075 Eh
Zero-point correction 0.325454 Eh
Thermal correction to Energy 0.348784 Eh
Thermal correction to Enthalpy 0.349729 Eh
Thermal correction to Gibbs Free Energy 0.271241 Eh
Sum of electronic and zero-point Energies -1373.933187 Eh
Sum of electronic and thermal Energies -1373.909856 Eh
Sum of electronic and thermal Enthalpies -1373.908912 Eh
Sum of electronic and thermal Free Energies -1373.987400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8585 3.5316 -5.0905 6.8232

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5346 -133.7866 -151.7792 14.1697 2.1606 4.1119

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