GENERAL INFO

Title: 000154927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 11 S 2
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: -2201.39599645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0848 4.3369 -1.4968 5.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0644 -199.7302 -186.2066 -3.7434 -4.4741 -0.1724

JOB |

Energies

Energy Value Units
SCF Done: -2201.39597189 Eh
Zero-point correction 0.276600 Eh
Thermal correction to Energy 0.306269 Eh
Thermal correction to Enthalpy 0.307213 Eh
Thermal correction to Gibbs Free Energy 0.215434 Eh
Sum of electronic and zero-point Energies -2201.119372 Eh
Sum of electronic and thermal Energies -2201.089703 Eh
Sum of electronic and thermal Enthalpies -2201.088759 Eh
Sum of electronic and thermal Free Energies -2201.180538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0104 2.1928 -4.0859 5.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5013 -188.0594 -193.9716 -16.8761 -2.7358 7.5631

Report data Creative Commons License
This HTML file Creative Commons License