GENERAL INFO

Title: 000221862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O3S
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: -1316.61982781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5839 1.4314 3.0105 3.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5877 -133.7851 -138.4804 5.2464 11.2768 -13.3590

JOB |

Energies

Energy Value Units
SCF Done: -1316.61979106 Eh
Zero-point correction 0.266993 Eh
Thermal correction to Energy 0.286644 Eh
Thermal correction to Enthalpy 0.287588 Eh
Thermal correction to Gibbs Free Energy 0.214197 Eh
Sum of electronic and zero-point Energies -1316.352798 Eh
Sum of electronic and thermal Energies -1316.333148 Eh
Sum of electronic and thermal Enthalpies -1316.332203 Eh
Sum of electronic and thermal Free Energies -1316.405594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5402 -1.4578 -3.0063 3.3846

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1510 -123.6250 -147.6046 5.2347 11.5933 -4.9944

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