GENERAL INFO

Title: 000266855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO3S
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: -1336.23216667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3587 -0.7357 6.1782 7.5966

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2077 -130.9188 -149.1617 -13.0877 -0.9352 5.8001

JOB |

Energies

Energy Value Units
SCF Done: -1336.23214939 Eh
Zero-point correction 0.322891 Eh
Thermal correction to Energy 0.343035 Eh
Thermal correction to Enthalpy 0.343979 Eh
Thermal correction to Gibbs Free Energy 0.273574 Eh
Sum of electronic and zero-point Energies -1335.909259 Eh
Sum of electronic and thermal Energies -1335.889114 Eh
Sum of electronic and thermal Enthalpies -1335.888170 Eh
Sum of electronic and thermal Free Energies -1335.958575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5388 0.1312 -6.0910 7.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0058 -134.2779 -149.7464 6.5010 2.2606 -0.7256

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