GENERAL INFO

Title: 000252456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Br2N2O2S
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: -1186.10355615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3313 -3.4798 -1.3483 5.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5854 -166.3420 -136.2580 0.2117 0.7772 -4.1462

JOB |

Energies

Energy Value Units
SCF Done: -1186.10348182 Eh
Zero-point correction 0.224108 Eh
Thermal correction to Energy 0.245199 Eh
Thermal correction to Enthalpy 0.246143 Eh
Thermal correction to Gibbs Free Energy 0.166600 Eh
Sum of electronic and zero-point Energies -1185.879374 Eh
Sum of electronic and thermal Energies -1185.858283 Eh
Sum of electronic and thermal Enthalpies -1185.857339 Eh
Sum of electronic and thermal Free Energies -1185.936882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7915 -2.7579 -3.7691 5.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3728 -139.2907 -162.0274 3.2411 10.4309 -9.6136

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