GENERAL INFO

Title: 000261187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3BrCl2N2S
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: -1632.72201568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4889 1.5484 0.2186 2.1592

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1592 -100.7853 -93.6348 2.6695 1.1503 -0.1781

JOB |

Energies

Energy Value Units
SCF Done: -1632.72204991 Eh
Zero-point correction 0.073181 Eh
Thermal correction to Energy 0.084874 Eh
Thermal correction to Enthalpy 0.085819 Eh
Thermal correction to Gibbs Free Energy 0.032939 Eh
Sum of electronic and zero-point Energies -1632.648869 Eh
Sum of electronic and thermal Energies -1632.637176 Eh
Sum of electronic and thermal Enthalpies -1632.636231 Eh
Sum of electronic and thermal Free Energies -1632.689111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3172 -1.7113 -0.0025 2.1595

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0971 -100.1691 -93.7233 -5.7748 -0.0110 0.0017

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