GENERAL INFO

Title: 000264097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Br2O2S
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: -961.389744680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0109 0.6062 -1.0950 8.1081

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5994 -102.8999 -123.4599 5.3843 -4.6661 6.5729

JOB |

Energies

Energy Value Units
SCF Done: -961.389762035 Eh
Zero-point correction 0.176789 Eh
Thermal correction to Energy 0.191923 Eh
Thermal correction to Enthalpy 0.192867 Eh
Thermal correction to Gibbs Free Energy 0.132494 Eh
Sum of electronic and zero-point Energies -961.212973 Eh
Sum of electronic and thermal Energies -961.197839 Eh
Sum of electronic and thermal Enthalpies -961.196895 Eh
Sum of electronic and thermal Free Energies -961.257268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8045 -1.0044 -1.9532 8.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6344 -114.6348 -116.4716 14.2512 -1.2306 9.7032

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