GENERAL INFO

Title: 000288476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10O2S
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: -1125.09023939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5892 -0.3951 -0.6385 0.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1969 -103.1359 -107.2881 -2.2094 0.9095 -5.8162

JOB |

Energies

Energy Value Units
SCF Done: -1125.09031974 Eh
Zero-point correction 0.204488 Eh
Thermal correction to Energy 0.219031 Eh
Thermal correction to Enthalpy 0.219975 Eh
Thermal correction to Gibbs Free Energy 0.161515 Eh
Sum of electronic and zero-point Energies -1124.885832 Eh
Sum of electronic and thermal Energies -1124.871289 Eh
Sum of electronic and thermal Enthalpies -1124.870344 Eh
Sum of electronic and thermal Free Energies -1124.928805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6965 -0.1564 -0.6335 0.9544

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8771 -99.2604 -110.9742 -2.6311 -1.1812 -2.1203

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