GENERAL INFO

Title: 000271389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO3S
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: -1335.02760326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5852 7.7978 -2.9818 8.7395

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1946 -150.2061 -134.3538 4.1096 3.3396 4.5908

JOB |

Energies

Energy Value Units
SCF Done: -1335.02765271 Eh
Zero-point correction 0.300177 Eh
Thermal correction to Energy 0.320913 Eh
Thermal correction to Enthalpy 0.321857 Eh
Thermal correction to Gibbs Free Energy 0.247379 Eh
Sum of electronic and zero-point Energies -1334.727476 Eh
Sum of electronic and thermal Energies -1334.706740 Eh
Sum of electronic and thermal Enthalpies -1334.705796 Eh
Sum of electronic and thermal Free Energies -1334.780274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3716 -6.7156 -4.4629 8.7398

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9617 -142.9258 -141.7238 3.6581 -1.6196 -9.2680

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