GENERAL INFO

Title: 000222075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6ClN5
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: -889.186580566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5530 -3.5297 0.1100 7.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1870 -60.3847 -65.5902 5.4101 0.4401 -0.8177

JOB |

Energies

Energy Value Units
SCF Done: -889.186597598 Eh
Zero-point correction 0.115643 Eh
Thermal correction to Energy 0.125009 Eh
Thermal correction to Enthalpy 0.125953 Eh
Thermal correction to Gibbs Free Energy 0.080104 Eh
Sum of electronic and zero-point Energies -889.070954 Eh
Sum of electronic and thermal Energies -889.061589 Eh
Sum of electronic and thermal Enthalpies -889.060644 Eh
Sum of electronic and thermal Free Energies -889.106493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5127 -3.5983 0.2202 7.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7490 -61.6085 -66.0181 -4.6572 0.7428 -0.1399

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