GENERAL INFO

Title: 000254733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O3S2
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: -1563.55541866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8715 3.6871 -2.0969 5.1222

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0848 -132.0713 -132.3546 7.5834 -11.3765 8.8643

JOB |

Energies

Energy Value Units
SCF Done: -1563.55541896 Eh
Zero-point correction 0.265342 Eh
Thermal correction to Energy 0.284997 Eh
Thermal correction to Enthalpy 0.285941 Eh
Thermal correction to Gibbs Free Energy 0.211966 Eh
Sum of electronic and zero-point Energies -1563.290077 Eh
Sum of electronic and thermal Energies -1563.270422 Eh
Sum of electronic and thermal Enthalpies -1563.269478 Eh
Sum of electronic and thermal Free Energies -1563.343453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8115 -4.2072 -0.7938 5.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4354 -136.0717 -127.2240 12.5030 8.0860 -7.4555

Report data Creative Commons License
This HTML file Creative Commons License