GENERAL INFO

Title: 000006712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 O 8 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: -1934.34556844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0609 -10.2985 -0.0632 10.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7184 -173.7060 -163.3284 -0.1186 1.1120 -0.2861

JOB |

Energies

Energy Value Units
SCF Done: -1934.34557629 Eh
Zero-point correction 0.196172 Eh
Thermal correction to Energy 0.217901 Eh
Thermal correction to Enthalpy 0.218845 Eh
Thermal correction to Gibbs Free Energy 0.145076 Eh
Sum of electronic and zero-point Energies -1934.149404 Eh
Sum of electronic and thermal Energies -1934.127675 Eh
Sum of electronic and thermal Enthalpies -1934.126731 Eh
Sum of electronic and thermal Free Energies -1934.200500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0748 10.2984 0.0511 10.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8271 -167.6766 -163.2188 0.0955 -1.6097 -0.2619

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