GENERAL INFO

Title: 000291321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181974
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: -1261.21193380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7052 1.8483 -0.6653 4.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7413 -111.6316 -129.4441 -10.5692 -1.0699 0.3722

JOB |

Energies

Energy Value Units
SCF Done: -1261.21188636 Eh
Zero-point correction 0.317365 Eh
Thermal correction to Energy 0.337619 Eh
Thermal correction to Enthalpy 0.338564 Eh
Thermal correction to Gibbs Free Energy 0.267411 Eh
Sum of electronic and zero-point Energies -1260.894521 Eh
Sum of electronic and thermal Energies -1260.874267 Eh
Sum of electronic and thermal Enthalpies -1260.873323 Eh
Sum of electronic and thermal Free Energies -1260.944475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8348 4.0919 0.3798 4.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7056 -136.4396 -129.5953 10.1031 -2.0749 0.6208

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