GENERAL INFO

Title: 000148713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 1 S 1
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: -1068.37148118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2974 -1.6269 2.7790 3.9557

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3341 -109.6568 -105.6178 17.0905 -13.0628 0.3405

JOB |

Energies

Energy Value Units
SCF Done: -1068.37141381 Eh
Zero-point correction 0.231979 Eh
Thermal correction to Energy 0.247054 Eh
Thermal correction to Enthalpy 0.247999 Eh
Thermal correction to Gibbs Free Energy 0.186660 Eh
Sum of electronic and zero-point Energies -1068.139435 Eh
Sum of electronic and thermal Energies -1068.124359 Eh
Sum of electronic and thermal Enthalpies -1068.123415 Eh
Sum of electronic and thermal Free Energies -1068.184754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3931 1.0736 2.9617 3.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8553 -108.5608 -107.1012 14.5822 15.4817 -1.3958

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