GENERAL INFO

Title: 000138600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Br 2 P 1 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: -805.774365525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.4550 -3.5629 3.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5456 -67.4366 -61.5587 0.0001 -0.0003 1.5377

JOB |

Energies

Energy Value Units
SCF Done: -805.774365525 Eh
Zero-point correction 0.041490 Eh
Thermal correction to Energy 0.049418 Eh
Thermal correction to Enthalpy 0.050362 Eh
Thermal correction to Gibbs Free Energy 0.006031 Eh
Sum of electronic and zero-point Energies -805.732876 Eh
Sum of electronic and thermal Energies -805.724947 Eh
Sum of electronic and thermal Enthalpies -805.724003 Eh
Sum of electronic and thermal Free Energies -805.768335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.4550 3.5629 3.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5456 -67.0407 -59.7365 -0.0002 -0.0002 3.2037

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