GENERAL INFO

Title: 000220979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrO2S
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: -949.821034735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5745 -1.2591 -2.6188 4.6066

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8535 -100.8493 -114.7710 -2.4917 -9.6315 -5.3364

JOB |

Energies

Energy Value Units
SCF Done: -949.820952608 Eh
Zero-point correction 0.205949 Eh
Thermal correction to Energy 0.220847 Eh
Thermal correction to Enthalpy 0.221791 Eh
Thermal correction to Gibbs Free Energy 0.162954 Eh
Sum of electronic and zero-point Energies -949.615003 Eh
Sum of electronic and thermal Energies -949.600106 Eh
Sum of electronic and thermal Enthalpies -949.599161 Eh
Sum of electronic and thermal Free Energies -949.657999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8645 -3.5791 0.4492 4.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1793 -112.1280 -99.0266 -17.7261 0.4440 0.9523

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