GENERAL INFO

Title: 000295338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189959
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: -1577.43113211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4557 -3.1944 3.5230 4.9734

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0755 -151.5864 -124.1585 0.4743 7.9626 1.5095

JOB |

Energies

Energy Value Units
SCF Done: -1577.43118557 Eh
Zero-point correction 0.208000 Eh
Thermal correction to Energy 0.227161 Eh
Thermal correction to Enthalpy 0.228105 Eh
Thermal correction to Gibbs Free Energy 0.157125 Eh
Sum of electronic and zero-point Energies -1577.223185 Eh
Sum of electronic and thermal Energies -1577.204025 Eh
Sum of electronic and thermal Enthalpies -1577.203081 Eh
Sum of electronic and thermal Free Energies -1577.274061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9382 -0.5095 4.8574 4.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0592 -145.1137 -135.1405 1.8109 13.4154 11.4270

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