GENERAL INFO

Title: 000248894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150236
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: -1241.63927490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7806 1.7137 1.2121 2.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1016 -134.2731 -126.9073 12.8330 4.5638 -2.0107

JOB |

Energies

Energy Value Units
SCF Done: -1241.63930964 Eh
Zero-point correction 0.265123 Eh
Thermal correction to Energy 0.283654 Eh
Thermal correction to Enthalpy 0.284598 Eh
Thermal correction to Gibbs Free Energy 0.215368 Eh
Sum of electronic and zero-point Energies -1241.374187 Eh
Sum of electronic and thermal Energies -1241.355656 Eh
Sum of electronic and thermal Enthalpies -1241.354712 Eh
Sum of electronic and thermal Free Energies -1241.423941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7992 -1.9023 0.8705 2.2395

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8323 -133.6493 -126.6016 14.2789 -1.2942 0.8329

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