GENERAL INFO

Title: 000247222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151097
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5ClN4
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: -833.890627323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9593 -1.4945 0.3820 4.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7136 -55.7898 -58.8681 6.1057 1.4018 -0.5011

JOB |

Energies

Energy Value Units
SCF Done: -833.890614249 Eh
Zero-point correction 0.098180 Eh
Thermal correction to Energy 0.106493 Eh
Thermal correction to Enthalpy 0.107437 Eh
Thermal correction to Gibbs Free Energy 0.064638 Eh
Sum of electronic and zero-point Energies -833.792434 Eh
Sum of electronic and thermal Energies -833.784121 Eh
Sum of electronic and thermal Enthalpies -833.783177 Eh
Sum of electronic and thermal Free Energies -833.825977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4417 -2.4926 0.0031 4.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0847 -54.3026 -58.6184 -2.9942 0.0134 -0.0032

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