GENERAL INFO

Title: 000260571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10BrClN4O
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: -1115.66889648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8520 1.4647 -0.5256 3.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2724 -106.9260 -111.0338 -9.1574 4.5998 -4.1785

JOB |

Energies

Energy Value Units
SCF Done: -1115.66897488 Eh
Zero-point correction 0.187816 Eh
Thermal correction to Energy 0.204093 Eh
Thermal correction to Enthalpy 0.205037 Eh
Thermal correction to Gibbs Free Energy 0.140876 Eh
Sum of electronic and zero-point Energies -1115.481159 Eh
Sum of electronic and thermal Energies -1115.464882 Eh
Sum of electronic and thermal Enthalpies -1115.463938 Eh
Sum of electronic and thermal Free Energies -1115.528099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5202 -1.8730 -0.8304 3.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3518 -102.6097 -109.7976 -8.8739 -4.0480 6.0534

Report data Creative Commons License
This HTML file Creative Commons License