GENERAL INFO

Title: 000223726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2N5
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: -1694.67051970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5634 2.6701 -2.6044 3.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5150 -142.3873 -122.6522 -7.7576 -10.8318 3.3068

JOB |

Energies

Energy Value Units
SCF Done: -1694.67051846 Eh
Zero-point correction 0.224566 Eh
Thermal correction to Energy 0.242217 Eh
Thermal correction to Enthalpy 0.243161 Eh
Thermal correction to Gibbs Free Energy 0.174950 Eh
Sum of electronic and zero-point Energies -1694.445953 Eh
Sum of electronic and thermal Energies -1694.428301 Eh
Sum of electronic and thermal Enthalpies -1694.427357 Eh
Sum of electronic and thermal Free Energies -1694.495568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5002 -3.0174 2.2076 3.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4659 -141.7372 -120.4366 6.7069 11.0433 -0.5508

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