GENERAL INFO

Title: 000211690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13BrClNOS2
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: -1901.65081371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2120 -1.9344 0.2494 4.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7221 -151.4096 -143.4919 -1.3777 2.8610 -10.0671

JOB |

Energies

Energy Value Units
SCF Done: -1901.65078082 Eh
Zero-point correction 0.230761 Eh
Thermal correction to Energy 0.250691 Eh
Thermal correction to Enthalpy 0.251635 Eh
Thermal correction to Gibbs Free Energy 0.178099 Eh
Sum of electronic and zero-point Energies -1901.420020 Eh
Sum of electronic and thermal Energies -1901.400090 Eh
Sum of electronic and thermal Enthalpies -1901.399146 Eh
Sum of electronic and thermal Free Energies -1901.472682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0486 -2.2709 0.0256 4.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4928 -150.2562 -143.9987 -2.3468 4.1817 9.9406

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