GENERAL INFO

Title: 000184442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 Br 1 S 3
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: -1668.12434086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5184 1.0937 0.0855 1.2134

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7436 -119.6292 -129.1679 0.2606 2.4742 -4.5880

JOB |

Energies

Energy Value Units
SCF Done: -1668.12438922 Eh
Zero-point correction 0.147708 Eh
Thermal correction to Energy 0.162614 Eh
Thermal correction to Enthalpy 0.163558 Eh
Thermal correction to Gibbs Free Energy 0.102009 Eh
Sum of electronic and zero-point Energies -1667.976681 Eh
Sum of electronic and thermal Energies -1667.961775 Eh
Sum of electronic and thermal Enthalpies -1667.960831 Eh
Sum of electronic and thermal Free Energies -1668.022381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5320 -1.0245 0.3729 1.2132

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5008 -117.1829 -130.9312 -0.4613 -2.2458 1.4557

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