GENERAL INFO

Title: 000229415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O3S
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: -1391.55265636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5326 5.9606 -4.1645 9.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9635 -152.9232 -137.0487 30.6162 12.1979 4.4965

JOB |

Energies

Energy Value Units
SCF Done: -1391.55260403 Eh
Zero-point correction 0.339428 Eh
Thermal correction to Energy 0.362890 Eh
Thermal correction to Enthalpy 0.363834 Eh
Thermal correction to Gibbs Free Energy 0.282197 Eh
Sum of electronic and zero-point Energies -1391.213176 Eh
Sum of electronic and thermal Energies -1391.189714 Eh
Sum of electronic and thermal Enthalpies -1391.188770 Eh
Sum of electronic and thermal Free Energies -1391.270407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8472 5.6925 4.0332 9.7752

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7441 -149.5345 -137.1563 -31.2349 12.3236 -4.5201

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