GENERAL INFO

Title: 000064045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 Br 2 Cl 1 N 5 O 2 S 2
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: -2477.04788102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2075 0.3360 4.3658 6.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.1251 -241.3488 -224.1578 -4.8011 15.9720 3.1509

JOB |

Energies

Energy Value Units
SCF Done: -2477.04783756 Eh
Zero-point correction 0.327845 Eh
Thermal correction to Energy 0.359318 Eh
Thermal correction to Enthalpy 0.360262 Eh
Thermal correction to Gibbs Free Energy 0.258245 Eh
Sum of electronic and zero-point Energies -2476.719993 Eh
Sum of electronic and thermal Energies -2476.688520 Eh
Sum of electronic and thermal Enthalpies -2476.687576 Eh
Sum of electronic and thermal Free Energies -2476.789592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3511 -0.2736 4.2276 6.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.7417 -239.8774 -224.2268 -5.4013 -20.5893 -3.4785

Report data Creative Commons License
This HTML file Creative Commons License