GENERAL INFO

Title: 000272833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O5S
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: -1541.97546393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6756 -1.7089 4.3834 7.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7475 -158.2202 -155.6118 -5.5382 -0.7307 2.2681

JOB |

Energies

Energy Value Units
SCF Done: -1541.97542103 Eh
Zero-point correction 0.347817 Eh
Thermal correction to Energy 0.372664 Eh
Thermal correction to Enthalpy 0.373608 Eh
Thermal correction to Gibbs Free Energy 0.290405 Eh
Sum of electronic and zero-point Energies -1541.627604 Eh
Sum of electronic and thermal Energies -1541.602757 Eh
Sum of electronic and thermal Enthalpies -1541.601813 Eh
Sum of electronic and thermal Free Energies -1541.685016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7606 0.1058 4.5988 7.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8855 -156.9218 -158.8063 -5.0693 -1.3071 2.1783

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