GENERAL INFO

Title: 000222860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br2Cl2O2S
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: -2112.23476236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1598 2.0495 -0.0881 2.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7002 -174.6906 -170.4196 1.1557 0.4818 6.2927

JOB |

Energies

Energy Value Units
SCF Done: -2112.23475114 Eh
Zero-point correction 0.255888 Eh
Thermal correction to Energy 0.281447 Eh
Thermal correction to Enthalpy 0.282391 Eh
Thermal correction to Gibbs Free Energy 0.197777 Eh
Sum of electronic and zero-point Energies -2111.978863 Eh
Sum of electronic and thermal Energies -2111.953304 Eh
Sum of electronic and thermal Enthalpies -2111.952360 Eh
Sum of electronic and thermal Free Energies -2112.036974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5458 1.5384 0.1445 2.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1904 -174.5088 -170.8594 -0.5167 0.9910 -5.7567

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