GENERAL INFO

Title: 000258596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4
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: -1103.89924334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6666 2.2407 -0.0749 5.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3982 -96.5549 -93.3917 -0.2334 -0.3835 0.0264

JOB |

Energies

Energy Value Units
SCF Done: -1103.89928432 Eh
Zero-point correction 0.205166 Eh
Thermal correction to Energy 0.218153 Eh
Thermal correction to Enthalpy 0.219097 Eh
Thermal correction to Gibbs Free Energy 0.163682 Eh
Sum of electronic and zero-point Energies -1103.694118 Eh
Sum of electronic and thermal Energies -1103.681132 Eh
Sum of electronic and thermal Enthalpies -1103.680187 Eh
Sum of electronic and thermal Free Energies -1103.735602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5079 -2.5469 -0.0032 5.1776

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0143 -97.3299 -93.3858 0.7198 0.0361 0.0403

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