GENERAL INFO

Title: 000067019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 7 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: -1706.98113047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1166 -3.2597 0.5213 4.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5806 -114.0814 -130.6521 -2.0431 18.0146 4.7377

JOB |

Energies

Energy Value Units
SCF Done: -1706.98110724 Eh
Zero-point correction 0.167712 Eh
Thermal correction to Energy 0.186570 Eh
Thermal correction to Enthalpy 0.187514 Eh
Thermal correction to Gibbs Free Energy 0.120585 Eh
Sum of electronic and zero-point Energies -1706.813395 Eh
Sum of electronic and thermal Energies -1706.794537 Eh
Sum of electronic and thermal Enthalpies -1706.793593 Eh
Sum of electronic and thermal Free Energies -1706.860522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9846 3.3739 -0.5667 4.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7978 -113.4717 -131.5781 0.5001 -18.4304 3.4078

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