GENERAL INFO

Title: 000211678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10BrClN2S2
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: -1765.19445804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8958 4.8250 -0.2500 5.6328

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1811 -136.7219 -121.9273 10.1215 -10.1430 6.6956

JOB |

Energies

Energy Value Units
SCF Done: -1765.19443600 Eh
Zero-point correction 0.182398 Eh
Thermal correction to Energy 0.198784 Eh
Thermal correction to Enthalpy 0.199728 Eh
Thermal correction to Gibbs Free Energy 0.134882 Eh
Sum of electronic and zero-point Energies -1765.012038 Eh
Sum of electronic and thermal Energies -1764.995652 Eh
Sum of electronic and thermal Enthalpies -1764.994708 Eh
Sum of electronic and thermal Free Energies -1765.059554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9597 3.6483 -3.8175 5.6324

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6043 -126.3895 -126.1935 -18.3810 6.1500 8.5437

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