GENERAL INFO

Title: 000268639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO2S
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: -1143.54603919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5724 1.4821 -0.5026 3.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0269 -117.8959 -113.8565 6.9968 -6.0759 4.3596

JOB |

Energies

Energy Value Units
SCF Done: -1143.54605727 Eh
Zero-point correction 0.239068 Eh
Thermal correction to Energy 0.254684 Eh
Thermal correction to Enthalpy 0.255628 Eh
Thermal correction to Gibbs Free Energy 0.194113 Eh
Sum of electronic and zero-point Energies -1143.306990 Eh
Sum of electronic and thermal Energies -1143.291373 Eh
Sum of electronic and thermal Enthalpies -1143.290429 Eh
Sum of electronic and thermal Free Energies -1143.351945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6901 1.2427 0.5342 3.0111

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3451 -118.4642 -113.9628 -5.2559 -5.8616 -4.8782

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