GENERAL INFO

Title: 000179263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 2 Br 3 Cl 1 F 3 N 3 O 1 S 1
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: -1894.37292994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0754 1.1062 -1.7601 2.9375

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.6337 -173.7568 -184.9833 -19.6646 1.9001 0.0769

JOB |

Energies

Energy Value Units
SCF Done: -1894.37295091 Eh
Zero-point correction 0.119758 Eh
Thermal correction to Energy 0.143410 Eh
Thermal correction to Enthalpy 0.144355 Eh
Thermal correction to Gibbs Free Energy 0.060648 Eh
Sum of electronic and zero-point Energies -1894.253193 Eh
Sum of electronic and thermal Energies -1894.229541 Eh
Sum of electronic and thermal Enthalpies -1894.228596 Eh
Sum of electronic and thermal Free Energies -1894.312303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9879 -2.1245 -0.4025 2.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2614 -181.1002 -184.1371 -17.0473 12.1111 -1.9506

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