GENERAL INFO

Title: 000214684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO2S
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: -1182.77797638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1758 0.6593 1.0325 1.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4159 -107.1580 -125.2770 -2.9688 -5.2977 -0.6500

JOB |

Energies

Energy Value Units
SCF Done: -1182.77794811 Eh
Zero-point correction 0.265440 Eh
Thermal correction to Energy 0.283008 Eh
Thermal correction to Enthalpy 0.283952 Eh
Thermal correction to Gibbs Free Energy 0.216262 Eh
Sum of electronic and zero-point Energies -1182.512508 Eh
Sum of electronic and thermal Energies -1182.494940 Eh
Sum of electronic and thermal Enthalpies -1182.493996 Eh
Sum of electronic and thermal Free Energies -1182.561686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 -0.5867 -1.0736 1.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3677 -107.3301 -125.2812 2.4448 5.2310 0.4163

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