GENERAL INFO

Title: 000286386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15NO2S
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: -1296.76562142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5275 -6.3760 2.2209 8.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8900 -133.8608 -129.6283 -19.4279 -2.2814 5.7682

JOB |

Energies

Energy Value Units
SCF Done: -1296.76551898 Eh
Zero-point correction 0.280617 Eh
Thermal correction to Energy 0.299722 Eh
Thermal correction to Enthalpy 0.300667 Eh
Thermal correction to Gibbs Free Energy 0.229863 Eh
Sum of electronic and zero-point Energies -1296.484902 Eh
Sum of electronic and thermal Energies -1296.465797 Eh
Sum of electronic and thermal Enthalpies -1296.464852 Eh
Sum of electronic and thermal Free Energies -1296.535655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4881 6.6069 1.5414 8.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0825 -133.9206 -129.1984 -17.9010 4.3741 -4.1586

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