GENERAL INFO

Title: 000254096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9BrCl2N2S
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: -2016.84218708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1448 -2.5628 -0.7560 4.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7749 -145.9409 -154.8190 22.8094 -4.7759 -1.9459

JOB |

Energies

Energy Value Units
SCF Done: -2016.84218247 Eh
Zero-point correction 0.198416 Eh
Thermal correction to Energy 0.217416 Eh
Thermal correction to Enthalpy 0.218361 Eh
Thermal correction to Gibbs Free Energy 0.146734 Eh
Sum of electronic and zero-point Energies -2016.643766 Eh
Sum of electronic and thermal Energies -2016.624766 Eh
Sum of electronic and thermal Enthalpies -2016.623822 Eh
Sum of electronic and thermal Free Energies -2016.695448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1240 -2.5465 -0.9118 4.9319

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5775 -146.4625 -154.0453 21.7625 -4.6651 -3.8951

Report data Creative Commons License
This HTML file Creative Commons License