GENERAL INFO

Title: 000133801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 Cl 1 N 4 O 3
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: -1217.54958864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1060 -1.7096 -2.2114 6.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3788 -94.3179 -120.0205 -8.1001 -6.2775 -2.0674

JOB |

Energies

Energy Value Units
SCF Done: -1217.54957473 Eh
Zero-point correction 0.242646 Eh
Thermal correction to Energy 0.261228 Eh
Thermal correction to Enthalpy 0.262172 Eh
Thermal correction to Gibbs Free Energy 0.193086 Eh
Sum of electronic and zero-point Energies -1217.306929 Eh
Sum of electronic and thermal Energies -1217.288347 Eh
Sum of electronic and thermal Enthalpies -1217.287403 Eh
Sum of electronic and thermal Free Energies -1217.356489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8565 2.4995 -2.1338 6.7156

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2252 -116.3364 -96.7470 7.2777 -10.7564 6.3920

Report data Creative Commons License
This HTML file Creative Commons License