GENERAL INFO

Title: 000237936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H11BrCl4N2S2
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: -3450.17344012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -3.6946 0.1609 3.6981

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0219 -201.4253 -208.3261 0.0010 -0.0005 3.1836

JOB |

Energies

Energy Value Units
SCF Done: -3450.17338473 Eh
Zero-point correction 0.241843 Eh
Thermal correction to Energy 0.268788 Eh
Thermal correction to Enthalpy 0.269732 Eh
Thermal correction to Gibbs Free Energy 0.173525 Eh
Sum of electronic and zero-point Energies -3449.931542 Eh
Sum of electronic and thermal Energies -3449.904597 Eh
Sum of electronic and thermal Enthalpies -3449.903653 Eh
Sum of electronic and thermal Free Energies -3449.999860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.5724 3.6531 3.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0298 -206.8103 -200.0014 -0.0028 0.0012 -4.5355

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