GENERAL INFO

Title: 000037059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 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: -1196.46684173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4961 -1.8532 -0.2358 1.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5674 -101.3133 -103.0181 12.3350 1.9274 -8.0333

JOB |

Energies

Energy Value Units
SCF Done: -1196.46680293 Eh
Zero-point correction 0.182283 Eh
Thermal correction to Energy 0.195266 Eh
Thermal correction to Enthalpy 0.196210 Eh
Thermal correction to Gibbs Free Energy 0.139232 Eh
Sum of electronic and zero-point Energies -1196.284520 Eh
Sum of electronic and thermal Energies -1196.271537 Eh
Sum of electronic and thermal Enthalpies -1196.270593 Eh
Sum of electronic and thermal Free Energies -1196.327571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8336 1.7433 0.0442 1.9329

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4924 -98.6541 -100.5667 11.1774 -1.5176 7.8868

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