GENERAL INFO

Title: 000083219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55560
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: -617.366775138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6892 -1.9051 0.0000 2.0259

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2404 -68.7529 -75.5594 -0.9865 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -617.366783383 Eh
Zero-point correction 0.072622 Eh
Thermal correction to Energy 0.080873 Eh
Thermal correction to Enthalpy 0.081817 Eh
Thermal correction to Gibbs Free Energy 0.036866 Eh
Sum of electronic and zero-point Energies -617.294161 Eh
Sum of electronic and thermal Energies -617.285911 Eh
Sum of electronic and thermal Enthalpies -617.284967 Eh
Sum of electronic and thermal Free Energies -617.329918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4098 1.9839 0.0000 2.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3864 -66.6268 -75.5590 1.1762 0.0005 0.0001

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