GENERAL INFO

Title: 000245330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H6ClN5
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: -851.099233880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2554 4.9204 -0.9164 5.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5228 -54.1690 -58.7524 5.7109 -1.4304 -0.8183

JOB |

Energies

Energy Value Units
SCF Done: -851.099237853 Eh
Zero-point correction 0.107774 Eh
Thermal correction to Energy 0.116862 Eh
Thermal correction to Enthalpy 0.117806 Eh
Thermal correction to Gibbs Free Energy 0.072051 Eh
Sum of electronic and zero-point Energies -850.991464 Eh
Sum of electronic and thermal Energies -850.982376 Eh
Sum of electronic and thermal Enthalpies -850.981432 Eh
Sum of electronic and thermal Free Energies -851.027187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0655 5.0482 0.8752 5.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4925 -55.3968 -58.7620 -9.7324 -1.9412 0.6783

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