GENERAL INFO

Title: 000212565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO5S
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: -1486.59669606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1184 9.6666 -0.1415 12.6242

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5522 -150.3372 -145.8272 -9.2751 -2.1913 -6.4658

JOB |

Energies

Energy Value Units
SCF Done: -1486.59673326 Eh
Zero-point correction 0.330665 Eh
Thermal correction to Energy 0.353949 Eh
Thermal correction to Enthalpy 0.354893 Eh
Thermal correction to Gibbs Free Energy 0.274896 Eh
Sum of electronic and zero-point Energies -1486.266068 Eh
Sum of electronic and thermal Energies -1486.242784 Eh
Sum of electronic and thermal Enthalpies -1486.241840 Eh
Sum of electronic and thermal Free Energies -1486.321838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2570 -9.1053 2.8819 12.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9158 -146.3296 -149.0866 -7.4168 3.2546 4.9835

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