GENERAL INFO

Title: 000232182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H23NO5S
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: -1489.11796237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6195 1.9858 4.1882 4.6763

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2572 -146.4602 -145.8042 6.7911 10.8876 4.1210

JOB |

Energies

Energy Value Units
SCF Done: -1489.11787158 Eh
Zero-point correction 0.376231 Eh
Thermal correction to Energy 0.402623 Eh
Thermal correction to Enthalpy 0.403567 Eh
Thermal correction to Gibbs Free Energy 0.314216 Eh
Sum of electronic and zero-point Energies -1488.741641 Eh
Sum of electronic and thermal Energies -1488.715249 Eh
Sum of electronic and thermal Enthalpies -1488.714304 Eh
Sum of electronic and thermal Free Energies -1488.803655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1742 -2.6402 -3.8550 4.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8930 -145.3989 -149.4752 -8.2340 -8.8784 3.0056

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