GENERAL INFO

Title: 000045572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Br 2 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: -1058.22059158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 -0.9809 0.9809

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0150 -99.9271 -98.7273 -6.3414 -0.0013 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1058.22058720 Eh
Zero-point correction 0.169634 Eh
Thermal correction to Energy 0.183321 Eh
Thermal correction to Enthalpy 0.184265 Eh
Thermal correction to Gibbs Free Energy 0.122900 Eh
Sum of electronic and zero-point Energies -1058.050954 Eh
Sum of electronic and thermal Energies -1058.037266 Eh
Sum of electronic and thermal Enthalpies -1058.036322 Eh
Sum of electronic and thermal Free Energies -1058.097687 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.9812 0.0000 0.9812

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1328 -97.8961 -98.8124 0.0008 -3.9289 0.0007

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