GENERAL INFO

Title: 000241188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11BrCl3N3S
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: -2608.86597363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2957 -2.7104 0.5892 2.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8946 -181.0616 -188.4282 -5.6864 -1.0929 11.7498

JOB |

Energies

Energy Value Units
SCF Done: -2608.86589906 Eh
Zero-point correction 0.240170 Eh
Thermal correction to Energy 0.263603 Eh
Thermal correction to Enthalpy 0.264547 Eh
Thermal correction to Gibbs Free Energy 0.180879 Eh
Sum of electronic and zero-point Energies -2608.625729 Eh
Sum of electronic and thermal Energies -2608.602296 Eh
Sum of electronic and thermal Enthalpies -2608.601352 Eh
Sum of electronic and thermal Free Energies -2608.685020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0576 -1.5157 -1.1176 2.7893

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0329 -177.4748 -184.4485 0.4196 -15.0355 -0.5778

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