GENERAL INFO

Title: 000234334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14ClN5
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: -1046.24118520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6972 -0.1785 0.3907 3.7221

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6486 -74.5589 -91.2623 4.9182 -0.4858 1.2949

JOB |

Energies

Energy Value Units
SCF Done: -1046.24116669 Eh
Zero-point correction 0.226045 Eh
Thermal correction to Energy 0.240118 Eh
Thermal correction to Enthalpy 0.241062 Eh
Thermal correction to Gibbs Free Energy 0.184535 Eh
Sum of electronic and zero-point Energies -1046.015121 Eh
Sum of electronic and thermal Energies -1046.001049 Eh
Sum of electronic and thermal Enthalpies -1046.000105 Eh
Sum of electronic and thermal Free Energies -1046.056632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7093 -0.0831 0.2963 3.7220

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1555 -74.0021 -91.2200 2.6913 0.1692 -1.0656

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