GENERAL INFO

Title: 000131027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 O 8 S 3
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: -2486.77654822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5808 -7.9279 0.5981 7.9716

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.3722 -196.0197 -202.7786 5.0997 29.7616 1.8091

JOB |

Energies

Energy Value Units
SCF Done: -2486.77655043 Eh
Zero-point correction 0.262181 Eh
Thermal correction to Energy 0.290426 Eh
Thermal correction to Enthalpy 0.291370 Eh
Thermal correction to Gibbs Free Energy 0.200320 Eh
Sum of electronic and zero-point Energies -2486.514369 Eh
Sum of electronic and thermal Energies -2486.486125 Eh
Sum of electronic and thermal Enthalpies -2486.485181 Eh
Sum of electronic and thermal Free Energies -2486.576230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6158 -7.9359 -0.4327 7.9715

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.0309 -195.0629 -202.9890 -3.8174 30.0587 -1.8671

Report data Creative Commons License
This HTML file Creative Commons License