GENERAL INFO

Title: 000294340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11BrClNOS
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: -1388.30500797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7397 0.3058 1.6533 1.8369

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1909 -122.8310 -103.7111 -7.5873 -1.0624 -8.1401

JOB |

Energies

Energy Value Units
SCF Done: -1388.30494034 Eh
Zero-point correction 0.188045 Eh
Thermal correction to Energy 0.203383 Eh
Thermal correction to Enthalpy 0.204327 Eh
Thermal correction to Gibbs Free Energy 0.141294 Eh
Sum of electronic and zero-point Energies -1388.116895 Eh
Sum of electronic and thermal Energies -1388.101557 Eh
Sum of electronic and thermal Enthalpies -1388.100613 Eh
Sum of electronic and thermal Free Energies -1388.163646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3690 -0.7601 -1.6308 1.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2461 -130.2866 -102.2392 6.2441 -0.0836 -6.0660

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