GENERAL INFO

Title: 000282153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O2S
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: -1241.45062732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0020 1.7854 0.5206 6.2836

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0998 -112.1832 -125.3348 4.5306 4.2121 -4.8300

JOB |

Energies

Energy Value Units
SCF Done: -1241.45058267 Eh
Zero-point correction 0.265365 Eh
Thermal correction to Energy 0.282129 Eh
Thermal correction to Enthalpy 0.283073 Eh
Thermal correction to Gibbs Free Energy 0.221277 Eh
Sum of electronic and zero-point Energies -1241.185218 Eh
Sum of electronic and thermal Energies -1241.168453 Eh
Sum of electronic and thermal Enthalpies -1241.167509 Eh
Sum of electronic and thermal Free Energies -1241.229306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8646 -2.2021 0.4981 6.2842

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8150 -111.8629 -125.6250 1.9071 -4.8708 4.3298

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