GENERAL INFO

Title: 000171613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 8 Br 1 Cl 1 N 4 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: -1627.55482827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0391 4.7090 0.9691 6.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7912 -156.5946 -137.8812 17.1033 -2.1108 -1.8184

JOB |

Energies

Energy Value Units
SCF Done: -1627.55484999 Eh
Zero-point correction 0.191080 Eh
Thermal correction to Energy 0.208541 Eh
Thermal correction to Enthalpy 0.209485 Eh
Thermal correction to Gibbs Free Energy 0.143540 Eh
Sum of electronic and zero-point Energies -1627.363770 Eh
Sum of electronic and thermal Energies -1627.346309 Eh
Sum of electronic and thermal Enthalpies -1627.345365 Eh
Sum of electronic and thermal Free Energies -1627.411310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1255 -6.6432 -2.0882 6.9648

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8745 -171.3723 -139.0368 14.1443 5.2016 -5.5119

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