GENERAL INFO

Title: 000271224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9BrS
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: -911.464856231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4292 1.7074 -0.0837 2.9704

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6627 -99.1077 -105.2382 0.5046 -0.2993 -3.4356

JOB |

Energies

Energy Value Units
SCF Done: -911.464857518 Eh
Zero-point correction 0.173245 Eh
Thermal correction to Energy 0.185850 Eh
Thermal correction to Enthalpy 0.186794 Eh
Thermal correction to Gibbs Free Energy 0.132823 Eh
Sum of electronic and zero-point Energies -911.291612 Eh
Sum of electronic and thermal Energies -911.279008 Eh
Sum of electronic and thermal Enthalpies -911.278064 Eh
Sum of electronic and thermal Free Energies -911.332034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3964 -1.7463 0.1748 2.9703

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9546 -98.7256 -104.7342 1.7965 0.3319 -3.8070

Report data Creative Commons License
This HTML file Creative Commons License