GENERAL INFO

Title: 000036701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Br 3 N 3 O 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: -589.705204021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7831 -3.0269 2.9376 4.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3766 -112.2364 -114.9761 -1.9745 11.1016 3.6510

JOB |

Energies

Energy Value Units
SCF Done: -589.705185640 Eh
Zero-point correction 0.175368 Eh
Thermal correction to Energy 0.192792 Eh
Thermal correction to Enthalpy 0.193736 Eh
Thermal correction to Gibbs Free Energy 0.126236 Eh
Sum of electronic and zero-point Energies -589.529818 Eh
Sum of electronic and thermal Energies -589.512394 Eh
Sum of electronic and thermal Enthalpies -589.511450 Eh
Sum of electronic and thermal Free Energies -589.578950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5310 -2.7856 3.2188 4.2898

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7757 -113.7748 -112.4194 -5.9708 12.1474 5.6086

Report data Creative Commons License
This HTML file Creative Commons License