GENERAL INFO

Title: 000114541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Br 1 N 2 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: -1256.28262196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4051 0.7393 -2.3742 2.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2698 -137.6353 -145.6748 0.5201 -3.5738 5.9825

JOB |

Energies

Energy Value Units
SCF Done: -1256.28258877 Eh
Zero-point correction 0.355527 Eh
Thermal correction to Energy 0.376319 Eh
Thermal correction to Enthalpy 0.377263 Eh
Thermal correction to Gibbs Free Energy 0.304516 Eh
Sum of electronic and zero-point Energies -1255.927062 Eh
Sum of electronic and thermal Energies -1255.906270 Eh
Sum of electronic and thermal Enthalpies -1255.905326 Eh
Sum of electronic and thermal Free Energies -1255.978073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8755 -0.7289 2.0280 2.8568

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8675 -148.1462 -143.3431 11.1716 -2.9383 -3.9650

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