GENERAL INFO

Title: 000078159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 6 Br 8 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: -1607.13294337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8274 0.9135 5.4075 6.1700

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3613 -258.5239 -282.1455 3.0811 5.0194 -12.3556

JOB |

Energies

Energy Value Units
SCF Done: -1607.13297038 Eh
Zero-point correction 0.198501 Eh
Thermal correction to Energy 0.233026 Eh
Thermal correction to Enthalpy 0.233970 Eh
Thermal correction to Gibbs Free Energy 0.123480 Eh
Sum of electronic and zero-point Energies -1606.934469 Eh
Sum of electronic and thermal Energies -1606.899945 Eh
Sum of electronic and thermal Enthalpies -1606.899000 Eh
Sum of electronic and thermal Free Energies -1607.009490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0658 1.7321 -5.0667 6.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.0627 -259.0838 -285.5546 0.5520 3.3321 13.1994

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