GENERAL INFO

Title: 000250968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21NO4S
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: -1412.68319296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0088 0.3435 0.4813 6.0379

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.9683 -143.4026 -137.7421 4.3520 6.0424 -1.7680

JOB |

Energies

Energy Value Units
SCF Done: -1412.68308266 Eh
Zero-point correction 0.347151 Eh
Thermal correction to Energy 0.372222 Eh
Thermal correction to Enthalpy 0.373166 Eh
Thermal correction to Gibbs Free Energy 0.284221 Eh
Sum of electronic and zero-point Energies -1412.335931 Eh
Sum of electronic and thermal Energies -1412.310861 Eh
Sum of electronic and thermal Enthalpies -1412.309917 Eh
Sum of electronic and thermal Free Energies -1412.398862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0258 -0.1857 -0.3270 6.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.8704 -142.5703 -139.6378 11.4188 -0.5984 -2.5085

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