GENERAL INFO

Title: 000258517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10Br4O6S2
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: -1914.75227879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0225 0.2110 -0.0067 0.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6111 -199.1742 -212.0147 -0.9430 -28.0730 -0.5646

JOB |

Energies

Energy Value Units
SCF Done: -1914.75227749 Eh
Zero-point correction 0.222509 Eh
Thermal correction to Energy 0.253332 Eh
Thermal correction to Enthalpy 0.254276 Eh
Thermal correction to Gibbs Free Energy 0.154524 Eh
Sum of electronic and zero-point Energies -1914.529769 Eh
Sum of electronic and thermal Energies -1914.498946 Eh
Sum of electronic and thermal Enthalpies -1914.498001 Eh
Sum of electronic and thermal Free Energies -1914.597754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0223 -0.2113 -0.0015 0.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9536 -199.3286 -216.6972 0.0378 27.5784 -0.0028

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