GENERAL INFO

Title: 000219971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NO2S
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: -1142.23364773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7147 -2.2581 -2.5159 4.3357

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4369 -125.6462 -111.7401 -8.8159 2.7340 -0.8295

JOB |

Energies

Energy Value Units
SCF Done: -1142.23362623 Eh
Zero-point correction 0.213410 Eh
Thermal correction to Energy 0.228730 Eh
Thermal correction to Enthalpy 0.229674 Eh
Thermal correction to Gibbs Free Energy 0.171189 Eh
Sum of electronic and zero-point Energies -1142.020216 Eh
Sum of electronic and thermal Energies -1142.004896 Eh
Sum of electronic and thermal Enthalpies -1142.003952 Eh
Sum of electronic and thermal Free Energies -1142.062437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8159 2.1848 2.4685 4.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4414 -126.2547 -110.9020 6.9934 -2.3159 0.5204

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