GENERAL INFO

Title: 000113289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 2 O 4 S 4
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: -3352.11040985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 -0.0005 1.2070 1.2070

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9825 -205.6223 -183.7991 35.9621 0.0095 0.0375

JOB |

Energies

Energy Value Units
SCF Done: -3352.11022732 Eh
Zero-point correction 0.228545 Eh
Thermal correction to Energy 0.256391 Eh
Thermal correction to Enthalpy 0.257336 Eh
Thermal correction to Gibbs Free Energy 0.165123 Eh
Sum of electronic and zero-point Energies -3351.881683 Eh
Sum of electronic and thermal Energies -3351.853836 Eh
Sum of electronic and thermal Enthalpies -3351.852892 Eh
Sum of electronic and thermal Free Energies -3351.945104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0022 -0.0020 -1.2084 1.2084

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2349 -171.3709 -183.2480 -42.2640 -0.0019 -0.0070

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