GENERAL INFO

Title: 000235449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137324
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN4
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: -950.478141706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0332 -2.7527 1.3939 4.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5311 -75.2986 -78.5599 10.5633 0.9162 1.0486

JOB |

Energies

Energy Value Units
SCF Done: -950.478151752 Eh
Zero-point correction 0.159357 Eh
Thermal correction to Energy 0.171214 Eh
Thermal correction to Enthalpy 0.172159 Eh
Thermal correction to Gibbs Free Energy 0.120003 Eh
Sum of electronic and zero-point Energies -950.318795 Eh
Sum of electronic and thermal Energies -950.306937 Eh
Sum of electronic and thermal Enthalpies -950.305993 Eh
Sum of electronic and thermal Free Energies -950.358149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3726 -2.6939 -0.2988 4.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0291 -72.5185 -78.3523 -9.3718 3.0457 -0.7459

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