GENERAL INFO

Title: 000223145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10Br2O3S
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: -1150.69691022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9138 0.5213 2.9304 5.7450

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6202 -132.2446 -145.5156 -4.3829 -3.0183 -7.8628

JOB |

Energies

Energy Value Units
SCF Done: -1150.69694220 Eh
Zero-point correction 0.193893 Eh
Thermal correction to Energy 0.211962 Eh
Thermal correction to Enthalpy 0.212906 Eh
Thermal correction to Gibbs Free Energy 0.144019 Eh
Sum of electronic and zero-point Energies -1150.503049 Eh
Sum of electronic and thermal Energies -1150.484980 Eh
Sum of electronic and thermal Enthalpies -1150.484036 Eh
Sum of electronic and thermal Free Energies -1150.552923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8535 0.3543 -3.0531 5.7449

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2634 -131.3376 -145.9269 3.3388 -7.9072 7.6747

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