GENERAL INFO

Title: 000249001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15Cl2N5
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: -1696.98682152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3193 1.1594 0.4172 8.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5683 -138.4357 -131.4268 -3.0563 -0.8314 2.8966

JOB |

Energies

Energy Value Units
SCF Done: -1696.98681771 Eh
Zero-point correction 0.267588 Eh
Thermal correction to Energy 0.286990 Eh
Thermal correction to Enthalpy 0.287934 Eh
Thermal correction to Gibbs Free Energy 0.214484 Eh
Sum of electronic and zero-point Energies -1696.719230 Eh
Sum of electronic and thermal Energies -1696.699828 Eh
Sum of electronic and thermal Enthalpies -1696.698883 Eh
Sum of electronic and thermal Free Energies -1696.772334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3176 -1.1622 -0.4427 8.4101

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.9085 -138.3160 -131.4561 3.6038 1.3810 2.9393

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