GENERAL INFO

Title: 000189423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Br 1 N 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: -1159.41379634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9487 -2.8717 0.2824 3.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8377 -118.4480 -146.0247 -15.2623 -1.3778 -2.6450

JOB |

Energies

Energy Value Units
SCF Done: -1159.41374921 Eh
Zero-point correction 0.263649 Eh
Thermal correction to Energy 0.282500 Eh
Thermal correction to Enthalpy 0.283444 Eh
Thermal correction to Gibbs Free Energy 0.213121 Eh
Sum of electronic and zero-point Energies -1159.150100 Eh
Sum of electronic and thermal Energies -1159.131249 Eh
Sum of electronic and thermal Enthalpies -1159.130305 Eh
Sum of electronic and thermal Free Energies -1159.200628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5745 2.5972 0.0012 3.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7370 -113.2910 -146.2707 7.1812 2.6375 0.9983

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