GENERAL INFO

Title: 000122373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Br 2 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: -617.370688861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8636 0.9366 0.0003 1.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1040 -69.1111 -75.5552 4.6383 0.0012 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -617.370680025 Eh
Zero-point correction 0.072562 Eh
Thermal correction to Energy 0.080833 Eh
Thermal correction to Enthalpy 0.081777 Eh
Thermal correction to Gibbs Free Energy 0.036765 Eh
Sum of electronic and zero-point Energies -617.298118 Eh
Sum of electronic and thermal Energies -617.289847 Eh
Sum of electronic and thermal Enthalpies -617.288903 Eh
Sum of electronic and thermal Free Energies -617.333915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6703 1.0837 0.0003 1.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5039 -66.5661 -75.5550 4.6209 0.0009 0.0015

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