GENERAL INFO

Title: 000268560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O3S
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: -1278.76930746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7844 1.8872 0.8249 2.7251

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5116 -125.1462 -133.8430 -4.5626 -1.3032 1.2081

JOB |

Energies

Energy Value Units
SCF Done: -1278.76928780 Eh
Zero-point correction 0.264371 Eh
Thermal correction to Energy 0.282950 Eh
Thermal correction to Enthalpy 0.283894 Eh
Thermal correction to Gibbs Free Energy 0.215399 Eh
Sum of electronic and zero-point Energies -1278.504917 Eh
Sum of electronic and thermal Energies -1278.486338 Eh
Sum of electronic and thermal Enthalpies -1278.485394 Eh
Sum of electronic and thermal Free Energies -1278.553889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6751 1.9535 0.8972 2.7253

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1530 -125.3399 -133.6837 -3.8188 -1.4031 1.5739

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