GENERAL INFO

Title: 000242620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NO2S
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: -1141.12792702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0545 0.4017 -0.3276 1.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5745 -100.4138 -114.2666 0.3259 -0.7419 -5.6894

JOB |

Energies

Energy Value Units
SCF Done: -1141.12797241 Eh
Zero-point correction 0.193048 Eh
Thermal correction to Energy 0.207326 Eh
Thermal correction to Enthalpy 0.208271 Eh
Thermal correction to Gibbs Free Energy 0.150473 Eh
Sum of electronic and zero-point Energies -1140.934925 Eh
Sum of electronic and thermal Energies -1140.920646 Eh
Sum of electronic and thermal Enthalpies -1140.919702 Eh
Sum of electronic and thermal Free Energies -1140.977499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0006 0.6094 0.0886 1.1749

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6338 -98.4611 -115.8816 0.9668 -0.4462 -2.6342

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