GENERAL INFO

Title: 000081165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 8 O 9 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: -2255.07227254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1390 3.6911 -4.1936 5.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9957 -141.3182 -155.4008 -2.5587 2.6412 8.0792

JOB |

Energies

Energy Value Units
SCF Done: -2255.07226649 Eh
Zero-point correction 0.173573 Eh
Thermal correction to Energy 0.197372 Eh
Thermal correction to Enthalpy 0.198316 Eh
Thermal correction to Gibbs Free Energy 0.119233 Eh
Sum of electronic and zero-point Energies -2254.898694 Eh
Sum of electronic and thermal Energies -2254.874895 Eh
Sum of electronic and thermal Enthalpies -2254.873951 Eh
Sum of electronic and thermal Free Energies -2254.953034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0777 -3.6611 4.2214 5.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6515 -140.6873 -156.0837 3.7412 -2.5741 7.8892

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