GENERAL INFO

Title: 000170644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102305
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Br 2 N 2 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1335.51444899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1721 -0.3414 -3.6741 11.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7906 -119.5364 -154.7945 7.2048 9.9902 11.1092

JOB |

Energies

Energy Value Units
SCF Done: -1335.51433281 Eh
Zero-point correction 0.221193 Eh
Thermal correction to Energy 0.242723 Eh
Thermal correction to Enthalpy 0.243667 Eh
Thermal correction to Gibbs Free Energy 0.167130 Eh
Sum of electronic and zero-point Energies -1335.293140 Eh
Sum of electronic and thermal Energies -1335.271610 Eh
Sum of electronic and thermal Enthalpies -1335.270665 Eh
Sum of electronic and thermal Free Energies -1335.347203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.4016 -0.4131 -4.6663 17.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1705 -123.6440 -149.5635 3.2299 -23.5518 -13.8079

Report data Creative Commons License
This HTML file Creative Commons License