GENERAL INFO

Title: 000063857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 15 Br 1 N 4 O 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: -1512.44934750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6033 1.5153 0.7478 3.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3633 -172.4061 -170.9772 -13.0118 -1.7417 -1.1047

JOB |

Energies

Energy Value Units
SCF Done: -1512.44929055 Eh
Zero-point correction 0.304994 Eh
Thermal correction to Energy 0.328841 Eh
Thermal correction to Enthalpy 0.329785 Eh
Thermal correction to Gibbs Free Energy 0.247884 Eh
Sum of electronic and zero-point Energies -1512.144297 Eh
Sum of electronic and thermal Energies -1512.120450 Eh
Sum of electronic and thermal Enthalpies -1512.119505 Eh
Sum of electronic and thermal Free Energies -1512.201406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3978 -1.8996 0.5246 3.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8112 -176.4421 -170.0706 -10.7510 1.6939 -0.6790

Report data Creative Commons License
This HTML file Creative Commons License