GENERAL INFO

Title: 000076593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 1 Br 3 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: -590.882595720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0357 1.3925 0.0000 1.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6675 -75.2005 -83.7102 -2.3699 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -590.882586592 Eh
Zero-point correction 0.035505 Eh
Thermal correction to Energy 0.044171 Eh
Thermal correction to Enthalpy 0.045115 Eh
Thermal correction to Gibbs Free Energy -0.001884 Eh
Sum of electronic and zero-point Energies -590.847082 Eh
Sum of electronic and thermal Energies -590.838416 Eh
Sum of electronic and thermal Enthalpies -590.837472 Eh
Sum of electronic and thermal Free Energies -590.884471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0808 1.3905 0.0000 1.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8236 -73.5733 -83.7101 2.2855 0.0000 0.0001

Report data Creative Commons License
This HTML file Creative Commons License