GENERAL INFO

Title: 000067041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38955
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: -1706.97784067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8797 -5.5288 -2.6358 7.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5213 -120.2147 -130.6851 -15.2397 6.2701 -7.7002

JOB |

Energies

Energy Value Units
SCF Done: -1706.97785457 Eh
Zero-point correction 0.167520 Eh
Thermal correction to Energy 0.186961 Eh
Thermal correction to Enthalpy 0.187905 Eh
Thermal correction to Gibbs Free Energy 0.119257 Eh
Sum of electronic and zero-point Energies -1706.810334 Eh
Sum of electronic and thermal Energies -1706.790894 Eh
Sum of electronic and thermal Enthalpies -1706.789950 Eh
Sum of electronic and thermal Free Energies -1706.858598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1064 -6.0247 2.8581 7.8312

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0048 -113.8396 -131.5727 16.5568 4.2922 7.8231

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