GENERAL INFO

Title: 000295339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189961
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11BrClNO2S
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: -1577.43291291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6740 4.0605 -2.8827 5.0251

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5422 -156.8015 -125.6072 -7.7960 3.4423 3.3412

JOB |

Energies

Energy Value Units
SCF Done: -1577.43291206 Eh
Zero-point correction 0.207632 Eh
Thermal correction to Energy 0.226877 Eh
Thermal correction to Enthalpy 0.227821 Eh
Thermal correction to Gibbs Free Energy 0.156232 Eh
Sum of electronic and zero-point Energies -1577.225280 Eh
Sum of electronic and thermal Energies -1577.206035 Eh
Sum of electronic and thermal Enthalpies -1577.205091 Eh
Sum of electronic and thermal Free Energies -1577.276680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8811 -3.4716 3.1083 5.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7888 -161.5547 -125.8831 -1.5676 -0.5033 7.1220

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