GENERAL INFO

Title: 000091771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 31 H 23 Br 1 O 2 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: -1755.12187935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2554 3.3327 0.6301 5.4417

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0083 -206.3749 -208.4060 20.9151 12.1876 1.4928

JOB |

Energies

Energy Value Units
SCF Done: -1755.12164851 Eh
Zero-point correction 0.444436 Eh
Thermal correction to Energy 0.473978 Eh
Thermal correction to Enthalpy 0.474922 Eh
Thermal correction to Gibbs Free Energy 0.378978 Eh
Sum of electronic and zero-point Energies -1754.677213 Eh
Sum of electronic and thermal Energies -1754.647670 Eh
Sum of electronic and thermal Enthalpies -1754.646726 Eh
Sum of electronic and thermal Free Energies -1754.742671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9857 -3.6975 0.2276 5.4415

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1844 -204.7947 -208.1515 22.9097 -7.1508 -2.3484

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