GENERAL INFO

Title: 000290032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12Br2O4S
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: -1341.18707541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0677 4.4389 0.3368 10.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7188 -143.8452 -153.5534 14.5374 8.6877 15.8372

JOB |

Energies

Energy Value Units
SCF Done: -1341.18702256 Eh
Zero-point correction 0.238248 Eh
Thermal correction to Energy 0.261191 Eh
Thermal correction to Enthalpy 0.262135 Eh
Thermal correction to Gibbs Free Energy 0.180632 Eh
Sum of electronic and zero-point Energies -1340.948775 Eh
Sum of electronic and thermal Energies -1340.925831 Eh
Sum of electronic and thermal Enthalpies -1340.924887 Eh
Sum of electronic and thermal Free Energies -1341.006390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0554 10.1017 -0.0135 10.1018

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1498 -156.1287 -161.5671 -0.0427 11.0577 -0.0508

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