GENERAL INFO

Title: 000013963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 10 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: -1932.40009983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7207 2.5138 3.9039 7.3679

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0291 -160.4461 -146.3849 -15.9284 1.2249 12.6426

JOB |

Energies

Energy Value Units
SCF Done: -1932.40008582 Eh
Zero-point correction 0.174606 Eh
Thermal correction to Energy 0.198192 Eh
Thermal correction to Enthalpy 0.199136 Eh
Thermal correction to Gibbs Free Energy 0.118869 Eh
Sum of electronic and zero-point Energies -1932.225480 Eh
Sum of electronic and thermal Energies -1932.201894 Eh
Sum of electronic and thermal Enthalpies -1932.200950 Eh
Sum of electronic and thermal Free Energies -1932.281217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0948 1.0111 4.0133 7.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0998 -168.8318 -142.8668 -17.0419 -5.2781 9.3570

Report data Creative Commons License
This HTML file Creative Commons License