GENERAL INFO

Title: 000141180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 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: -1052.19391415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.1665 0.0011 1.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5859 -84.2079 -94.4789 -0.0001 -0.0002 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -1052.19391415 Eh
Zero-point correction 0.058923 Eh
Thermal correction to Energy 0.068596 Eh
Thermal correction to Enthalpy 0.069540 Eh
Thermal correction to Gibbs Free Energy 0.020963 Eh
Sum of electronic and zero-point Energies -1052.134991 Eh
Sum of electronic and thermal Energies -1052.125318 Eh
Sum of electronic and thermal Enthalpies -1052.124374 Eh
Sum of electronic and thermal Free Energies -1052.172951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.1665 0.0013 1.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5859 -84.1362 -94.4789 0.0000 0.0000 -0.0018

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