GENERAL INFO

Title: 000077565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 Br 4 S 1
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: -603.651762790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.6602 -0.0001 0.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1812 -91.8711 -97.9043 0.0006 0.0000 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -603.651762790 Eh
Zero-point correction 0.025454 Eh
Thermal correction to Energy 0.035784 Eh
Thermal correction to Enthalpy 0.036728 Eh
Thermal correction to Gibbs Free Energy -0.015073 Eh
Sum of electronic and zero-point Energies -603.626308 Eh
Sum of electronic and thermal Energies -603.615979 Eh
Sum of electronic and thermal Enthalpies -603.615035 Eh
Sum of electronic and thermal Free Energies -603.666836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6602 -0.0001 0.6602

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1812 -91.5721 -97.9043 0.0002 0.0000 0.0019

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