GENERAL INFO

Title: 000233791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138495
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: -889.202758450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9886 2.0385 0.4328 2.8805

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3558 -61.9925 -66.1942 13.1853 0.9036 -0.7046

JOB |

Energies

Energy Value Units
SCF Done: -889.202778676 Eh
Zero-point correction 0.115267 Eh
Thermal correction to Energy 0.124880 Eh
Thermal correction to Enthalpy 0.125824 Eh
Thermal correction to Gibbs Free Energy 0.080340 Eh
Sum of electronic and zero-point Energies -889.087512 Eh
Sum of electronic and thermal Energies -889.077899 Eh
Sum of electronic and thermal Enthalpies -889.076954 Eh
Sum of electronic and thermal Free Energies -889.122438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7695 0.7931 0.0080 2.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1689 -49.1512 -66.0199 8.0169 0.0123 0.0265

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