GENERAL INFO

Title: 000284405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12BrClO2S
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: -1561.41298068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7783 5.1178 -0.8252 5.2420

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4205 -145.5913 -131.7937 0.6427 -10.8881 4.6920

JOB |

Energies

Energy Value Units
SCF Done: -1561.41299284 Eh
Zero-point correction 0.221294 Eh
Thermal correction to Energy 0.240056 Eh
Thermal correction to Enthalpy 0.241001 Eh
Thermal correction to Gibbs Free Energy 0.170499 Eh
Sum of electronic and zero-point Energies -1561.191699 Eh
Sum of electronic and thermal Energies -1561.172937 Eh
Sum of electronic and thermal Enthalpies -1561.171992 Eh
Sum of electronic and thermal Free Energies -1561.242493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5214 4.2188 -1.8215 5.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0904 -142.1199 -134.4773 -3.3591 -2.5167 13.0539

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