GENERAL INFO

Title: 000148453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 8 Br 4 O 6 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: -1630.00730998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -2.1594 7.3757 7.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8179 -189.8831 -221.7166 -0.0165 -0.0090 21.5856

JOB |

Energies

Energy Value Units
SCF Done: -1630.00728186 Eh
Zero-point correction 0.222959 Eh
Thermal correction to Energy 0.251019 Eh
Thermal correction to Enthalpy 0.251963 Eh
Thermal correction to Gibbs Free Energy 0.157397 Eh
Sum of electronic and zero-point Energies -1629.784323 Eh
Sum of electronic and thermal Energies -1629.756263 Eh
Sum of electronic and thermal Enthalpies -1629.755319 Eh
Sum of electronic and thermal Free Energies -1629.849885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 2.6032 7.2304 7.6848

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.8186 -195.7369 -217.4616 -0.0022 0.0022 -27.4132

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