GENERAL INFO

Title: 000285069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13ClN4
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: -914.806236088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5203 0.3388 -1.2315 2.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1494 -73.7632 -74.5037 -13.1674 1.6830 0.1150

JOB |

Energies

Energy Value Units
SCF Done: -914.806228418 Eh
Zero-point correction 0.196981 Eh
Thermal correction to Energy 0.210547 Eh
Thermal correction to Enthalpy 0.211491 Eh
Thermal correction to Gibbs Free Energy 0.155010 Eh
Sum of electronic and zero-point Energies -914.609248 Eh
Sum of electronic and thermal Energies -914.595682 Eh
Sum of electronic and thermal Enthalpies -914.594738 Eh
Sum of electronic and thermal Free Energies -914.651218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5961 -0.0760 1.1130 2.8256

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2584 -68.1632 -74.4278 15.2412 1.0839 0.8335

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