GENERAL INFO

Title: 000215977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O4S
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: -1467.99240747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6810 2.5122 0.0235 2.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5290 -149.0288 -154.0634 -1.1885 11.4290 -6.3831

JOB |

Energies

Energy Value Units
SCF Done: -1467.99228561 Eh
Zero-point correction 0.370122 Eh
Thermal correction to Energy 0.392884 Eh
Thermal correction to Enthalpy 0.393828 Eh
Thermal correction to Gibbs Free Energy 0.314654 Eh
Sum of electronic and zero-point Energies -1467.622164 Eh
Sum of electronic and thermal Energies -1467.599402 Eh
Sum of electronic and thermal Enthalpies -1467.598457 Eh
Sum of electronic and thermal Free Energies -1467.677632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4626 -0.4200 2.5276 2.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.0957 -158.1337 -146.5646 -12.9610 -1.8119 6.3218

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