GENERAL INFO

Title: 000211680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16BrClN2S2
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: -1882.94780977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6972 0.8999 -4.0467 6.2649

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7032 -144.2443 -154.0430 1.8513 -5.2214 14.1739

JOB |

Energies

Energy Value Units
SCF Done: -1882.94783630 Eh
Zero-point correction 0.266254 Eh
Thermal correction to Energy 0.286790 Eh
Thermal correction to Enthalpy 0.287734 Eh
Thermal correction to Gibbs Free Energy 0.213112 Eh
Sum of electronic and zero-point Energies -1882.681582 Eh
Sum of electronic and thermal Energies -1882.661047 Eh
Sum of electronic and thermal Enthalpies -1882.660102 Eh
Sum of electronic and thermal Free Energies -1882.734724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1173 2.4969 -4.8261 6.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2823 -142.3631 -152.2056 2.2756 -15.2872 10.4932

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