GENERAL INFO

Title: 000043772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1785.26435012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0002 2.4759 2.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0896 -117.8324 -149.6529 -10.1183 0.0013 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1785.26439850 Eh
Zero-point correction 0.210258 Eh
Thermal correction to Energy 0.231093 Eh
Thermal correction to Enthalpy 0.232037 Eh
Thermal correction to Gibbs Free Energy 0.160438 Eh
Sum of electronic and zero-point Energies -1785.054141 Eh
Sum of electronic and thermal Energies -1785.033306 Eh
Sum of electronic and thermal Enthalpies -1785.032361 Eh
Sum of electronic and thermal Free Energies -1785.103960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0003 2.4757 2.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0141 -116.9040 -149.9410 -7.1581 -0.0013 -0.0001

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