GENERAL INFO

Title: 000086995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 Br 2 O 10 S 2
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: -2342.08116169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6822 -5.1036 0.0561 5.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0848 -245.6232 -229.5270 1.3036 -0.8036 -34.7623

JOB |

Energies

Energy Value Units
SCF Done: -2342.08108625 Eh
Zero-point correction 0.279992 Eh
Thermal correction to Energy 0.314692 Eh
Thermal correction to Enthalpy 0.315636 Eh
Thermal correction to Gibbs Free Energy 0.204580 Eh
Sum of electronic and zero-point Energies -2341.801094 Eh
Sum of electronic and thermal Energies -2341.766394 Eh
Sum of electronic and thermal Enthalpies -2341.765450 Eh
Sum of electronic and thermal Free Energies -2341.876506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0480 5.1403 0.3058 5.1496

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.8337 -251.6744 -226.3475 -2.2626 -3.9712 32.0957

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