GENERAL INFO

Title: 000220023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2S
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: -1144.52323478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6697 6.0736 -3.2402 7.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4818 -122.1726 -110.4956 -0.3630 2.5102 9.0668

JOB |

Energies

Energy Value Units
SCF Done: -1144.52323139 Eh
Zero-point correction 0.254647 Eh
Thermal correction to Energy 0.272780 Eh
Thermal correction to Enthalpy 0.273724 Eh
Thermal correction to Gibbs Free Energy 0.205552 Eh
Sum of electronic and zero-point Energies -1144.268584 Eh
Sum of electronic and thermal Energies -1144.250451 Eh
Sum of electronic and thermal Enthalpies -1144.249507 Eh
Sum of electronic and thermal Free Energies -1144.317679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8169 6.0244 3.2073 7.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3978 -120.3432 -110.4585 0.3508 2.2954 -8.5498

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