GENERAL INFO

Title: 000218587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4O2
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: -1254.21655160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5089 -1.7313 -1.0676 2.0967

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3806 -116.1243 -109.2308 -8.2018 6.2617 2.4984

JOB |

Energies

Energy Value Units
SCF Done: -1254.21653148 Eh
Zero-point correction 0.214279 Eh
Thermal correction to Energy 0.230819 Eh
Thermal correction to Enthalpy 0.231763 Eh
Thermal correction to Gibbs Free Energy 0.169248 Eh
Sum of electronic and zero-point Energies -1254.002252 Eh
Sum of electronic and thermal Energies -1253.985713 Eh
Sum of electronic and thermal Enthalpies -1253.984769 Eh
Sum of electronic and thermal Free Energies -1254.047283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8785 1.6284 0.9852 2.0962

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9479 -112.2981 -110.1283 8.5096 -6.9024 1.8640

Report data Creative Commons License
This HTML file Creative Commons License