GENERAL INFO

Title: 000122829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 10 Br 4 O 5 S 1
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: -1555.99369648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6776 -5.1521 0.4318 5.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1407 -248.2006 -202.3351 -23.3559 -6.0042 -3.7120

JOB |

Energies

Energy Value Units
SCF Done: -1555.99367256 Eh
Zero-point correction 0.236858 Eh
Thermal correction to Energy 0.266179 Eh
Thermal correction to Enthalpy 0.267123 Eh
Thermal correction to Gibbs Free Energy 0.172077 Eh
Sum of electronic and zero-point Energies -1555.756815 Eh
Sum of electronic and thermal Energies -1555.727494 Eh
Sum of electronic and thermal Enthalpies -1555.726550 Eh
Sum of electronic and thermal Free Energies -1555.821596 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7520 2.2779 4.3522 5.2154

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.2907 -217.4577 -223.0723 -23.3584 -31.5295 -16.8282

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