GENERAL INFO

Title: 000236855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H6Br2O4S
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: -1071.40378624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6771 0.6846 -2.5738 3.1473

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1193 -116.0679 -121.9392 -3.0396 -10.1840 2.7317

JOB |

Energies

Energy Value Units
SCF Done: -1071.40380323 Eh
Zero-point correction 0.133331 Eh
Thermal correction to Energy 0.150035 Eh
Thermal correction to Enthalpy 0.150979 Eh
Thermal correction to Gibbs Free Energy 0.084106 Eh
Sum of electronic and zero-point Energies -1071.270472 Eh
Sum of electronic and thermal Energies -1071.253769 Eh
Sum of electronic and thermal Enthalpies -1071.252824 Eh
Sum of electronic and thermal Free Energies -1071.319697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4961 -0.3512 2.7463 3.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2380 -117.6104 -122.0971 4.8610 12.8875 0.2539

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