GENERAL INFO

Title: 000220991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O3S
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: -1351.20076860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0139 -2.9840 -11.1415 11.5342

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1636 -143.1009 -134.1077 -0.0614 0.0120 1.4361

JOB |

Energies

Energy Value Units
SCF Done: -1351.20076881 Eh
Zero-point correction 0.287861 Eh
Thermal correction to Energy 0.308179 Eh
Thermal correction to Enthalpy 0.309123 Eh
Thermal correction to Gibbs Free Energy 0.235630 Eh
Sum of electronic and zero-point Energies -1350.912908 Eh
Sum of electronic and thermal Energies -1350.892590 Eh
Sum of electronic and thermal Enthalpies -1350.891645 Eh
Sum of electronic and thermal Free Energies -1350.965139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 -4.6189 10.5694 11.5346

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1687 -142.0133 -134.0674 0.0491 0.0157 -3.3758

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