GENERAL INFO

Title: 000214679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135035
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: -1143.52128899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9489 0.8328 1.1268 1.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0037 -100.2605 -119.3456 -2.0151 -3.9113 0.1386

JOB |

Energies

Energy Value Units
SCF Done: -1143.52128689 Eh
Zero-point correction 0.238643 Eh
Thermal correction to Energy 0.254198 Eh
Thermal correction to Enthalpy 0.255143 Eh
Thermal correction to Gibbs Free Energy 0.193699 Eh
Sum of electronic and zero-point Energies -1143.282644 Eh
Sum of electronic and thermal Energies -1143.267088 Eh
Sum of electronic and thermal Enthalpies -1143.266144 Eh
Sum of electronic and thermal Free Energies -1143.327588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9269 -0.8172 -1.1559 1.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3609 -100.5006 -119.1061 1.7421 4.3570 0.3365

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