GENERAL INFO

Title: 000178471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Br 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: -1133.73494587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2608 -0.9096 3.4413 3.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8455 -115.6856 -134.6287 1.7448 0.8519 4.9397

JOB |

Energies

Energy Value Units
SCF Done: -1133.73496041 Eh
Zero-point correction 0.258419 Eh
Thermal correction to Energy 0.278709 Eh
Thermal correction to Enthalpy 0.279653 Eh
Thermal correction to Gibbs Free Energy 0.205038 Eh
Sum of electronic and zero-point Energies -1133.476542 Eh
Sum of electronic and thermal Energies -1133.456252 Eh
Sum of electronic and thermal Enthalpies -1133.455308 Eh
Sum of electronic and thermal Free Energies -1133.529922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4062 2.2899 2.3491 3.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8590 -121.9847 -123.8817 2.0486 0.2858 -8.5926

Report data Creative Commons License
This HTML file Creative Commons License