GENERAL INFO

Title: 000286641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O6S
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: -1694.28055454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9187 2.7953 -1.2941 4.2435

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9751 -171.5867 -179.3482 34.1152 12.0769 -3.4535

JOB |

Energies

Energy Value Units
SCF Done: -1694.28046138 Eh
Zero-point correction 0.382084 Eh
Thermal correction to Energy 0.411609 Eh
Thermal correction to Enthalpy 0.412554 Eh
Thermal correction to Gibbs Free Energy 0.313806 Eh
Sum of electronic and zero-point Energies -1693.898377 Eh
Sum of electronic and thermal Energies -1693.868852 Eh
Sum of electronic and thermal Enthalpies -1693.867908 Eh
Sum of electronic and thermal Free Energies -1693.966655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6586 2.8679 1.6482 4.2438

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6269 -178.0252 -178.4611 -29.3053 9.6849 3.7021

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