GENERAL INFO

Title: 000113287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 O 6 S 4
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: -2583.60004687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0268 0.0496 6.1544 6.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5371 -175.0427 -177.7080 -33.8508 0.0488 0.2449

JOB |

Energies

Energy Value Units
SCF Done: -2583.60012097 Eh
Zero-point correction 0.252746 Eh
Thermal correction to Energy 0.280473 Eh
Thermal correction to Enthalpy 0.281417 Eh
Thermal correction to Gibbs Free Energy 0.191692 Eh
Sum of electronic and zero-point Energies -2583.347375 Eh
Sum of electronic and thermal Energies -2583.319648 Eh
Sum of electronic and thermal Enthalpies -2583.318704 Eh
Sum of electronic and thermal Free Energies -2583.408429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0393 0.0445 6.1546 6.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1956 -142.3819 -171.7963 -5.5235 0.1671 0.0485

Report data Creative Commons License
This HTML file Creative Commons License