GENERAL INFO

Title: 000262085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14O4S
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: -1391.91578135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7497 0.6364 -1.2028 2.2166

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5044 -148.9840 -137.2449 7.2472 -7.5157 1.2283

JOB |

Energies

Energy Value Units
SCF Done: -1391.91577564 Eh
Zero-point correction 0.273019 Eh
Thermal correction to Energy 0.292918 Eh
Thermal correction to Enthalpy 0.293862 Eh
Thermal correction to Gibbs Free Energy 0.222413 Eh
Sum of electronic and zero-point Energies -1391.642757 Eh
Sum of electronic and thermal Energies -1391.622858 Eh
Sum of electronic and thermal Enthalpies -1391.621914 Eh
Sum of electronic and thermal Free Energies -1391.693362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7533 -0.0472 1.3559 2.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6822 -145.9149 -140.1196 -5.1900 10.0026 4.7353

Report data Creative Commons License
This HTML file Creative Commons License