GENERAL INFO

Title: 000245157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClN4O3
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: -1215.25214112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9102 -4.1323 0.2575 4.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0758 -96.9186 -100.2820 2.4276 0.5321 0.0745

JOB |

Energies

Energy Value Units
SCF Done: -1215.25213196 Eh
Zero-point correction 0.201304 Eh
Thermal correction to Energy 0.217401 Eh
Thermal correction to Enthalpy 0.218345 Eh
Thermal correction to Gibbs Free Energy 0.156304 Eh
Sum of electronic and zero-point Energies -1215.050828 Eh
Sum of electronic and thermal Energies -1215.034731 Eh
Sum of electronic and thermal Enthalpies -1215.033786 Eh
Sum of electronic and thermal Free Energies -1215.095828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0240 4.1135 -0.0084 4.2391

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3991 -97.0963 -100.2101 -3.8489 0.0844 -0.1009

Report data Creative Commons License
This HTML file Creative Commons License