GENERAL INFO

Title: 000294162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12ClN3O
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: -896.602650580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2474 -1.4644 2.3768 3.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4889 -70.4203 -67.5677 -10.5980 5.3226 2.2774

JOB |

Energies

Energy Value Units
SCF Done: -896.602652358 Eh
Zero-point correction 0.179102 Eh
Thermal correction to Energy 0.191700 Eh
Thermal correction to Enthalpy 0.192644 Eh
Thermal correction to Gibbs Free Energy 0.137279 Eh
Sum of electronic and zero-point Energies -896.423551 Eh
Sum of electronic and thermal Energies -896.410953 Eh
Sum of electronic and thermal Enthalpies -896.410009 Eh
Sum of electronic and thermal Free Energies -896.465373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0995 1.7094 -2.2846 3.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1830 -69.8997 -67.4337 11.9069 -5.4801 2.0035

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