GENERAL INFO

Title: 000109012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 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: -1123.65293107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0502 5.3492 -0.7591 5.5039

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7384 -106.5036 -117.8894 16.9589 -2.1282 0.7047

JOB |

Energies

Energy Value Units
SCF Done: -1123.65292639 Eh
Zero-point correction 0.247578 Eh
Thermal correction to Energy 0.264264 Eh
Thermal correction to Enthalpy 0.265208 Eh
Thermal correction to Gibbs Free Energy 0.200622 Eh
Sum of electronic and zero-point Energies -1123.405349 Eh
Sum of electronic and thermal Energies -1123.388663 Eh
Sum of electronic and thermal Enthalpies -1123.387718 Eh
Sum of electronic and thermal Free Energies -1123.452304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1545 5.2373 1.2376 5.5040

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2010 -104.7701 -118.3831 -13.7314 -2.5576 -0.6594

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