GENERAL INFO

Title: 000227509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN5
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: -1160.38420767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4605 -3.1514 -0.2124 5.4656

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6658 -118.6948 -107.6584 -3.6179 2.1035 1.2359

JOB |

Energies

Energy Value Units
SCF Done: -1160.38417153 Eh
Zero-point correction 0.247710 Eh
Thermal correction to Energy 0.262201 Eh
Thermal correction to Enthalpy 0.263146 Eh
Thermal correction to Gibbs Free Energy 0.204644 Eh
Sum of electronic and zero-point Energies -1160.136462 Eh
Sum of electronic and thermal Energies -1160.121970 Eh
Sum of electronic and thermal Enthalpies -1160.121026 Eh
Sum of electronic and thermal Free Energies -1160.179527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7981 -2.5918 -0.3705 5.4659

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4702 -116.4307 -107.5458 -4.6254 2.1272 0.6285

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