GENERAL INFO

Title: 000079202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 O 6 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: -1709.13872332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8625 0.0000 0.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9888 -127.6530 -136.9303 -0.0008 24.7755 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1709.13872438 Eh
Zero-point correction 0.197512 Eh
Thermal correction to Energy 0.217846 Eh
Thermal correction to Enthalpy 0.218790 Eh
Thermal correction to Gibbs Free Energy 0.146386 Eh
Sum of electronic and zero-point Energies -1708.941212 Eh
Sum of electronic and thermal Energies -1708.920878 Eh
Sum of electronic and thermal Enthalpies -1708.919934 Eh
Sum of electronic and thermal Free Energies -1708.992338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.8625 0.0000 0.8625

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9220 -127.5735 -137.9971 0.0001 -25.5176 0.0000

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