GENERAL INFO

Title: 000067023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38974
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: -1706.98136563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7151 -1.3456 3.2074 3.8781

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8703 -117.6076 -132.9060 6.4380 -0.0203 0.0713

JOB |

Energies

Energy Value Units
SCF Done: -1706.98135183 Eh
Zero-point correction 0.168020 Eh
Thermal correction to Energy 0.186750 Eh
Thermal correction to Enthalpy 0.187694 Eh
Thermal correction to Gibbs Free Energy 0.121518 Eh
Sum of electronic and zero-point Energies -1706.813331 Eh
Sum of electronic and thermal Energies -1706.794602 Eh
Sum of electronic and thermal Enthalpies -1706.793657 Eh
Sum of electronic and thermal Free Energies -1706.859834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7581 -1.0981 3.2778 3.8782

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0734 -117.4874 -133.0752 6.1294 -0.4678 -0.9338

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