GENERAL INFO

Title: 000232080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139473
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: -1296.75465014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8824 4.0623 1.6739 4.7799

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0101 -134.5834 -140.4029 6.2824 -1.0711 -3.9411

JOB |

Energies

Energy Value Units
SCF Done: -1296.75469001 Eh
Zero-point correction 0.279938 Eh
Thermal correction to Energy 0.299395 Eh
Thermal correction to Enthalpy 0.300339 Eh
Thermal correction to Gibbs Free Energy 0.229754 Eh
Sum of electronic and zero-point Energies -1296.474752 Eh
Sum of electronic and thermal Energies -1296.455295 Eh
Sum of electronic and thermal Enthalpies -1296.454351 Eh
Sum of electronic and thermal Free Energies -1296.524936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7094 4.2707 -1.2978 4.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7295 -134.3629 -139.4856 -6.9245 0.1065 3.9883

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