GENERAL INFO

Title: 000255398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16ClN5
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: -1161.59349128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0391 6.0216 0.1437 6.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6469 -117.4882 -106.1101 -0.2008 -0.0031 -0.4945

JOB |

Energies

Energy Value Units
SCF Done: -1161.59349228 Eh
Zero-point correction 0.269303 Eh
Thermal correction to Energy 0.284944 Eh
Thermal correction to Enthalpy 0.285888 Eh
Thermal correction to Gibbs Free Energy 0.224833 Eh
Sum of electronic and zero-point Energies -1161.324189 Eh
Sum of electronic and thermal Energies -1161.308548 Eh
Sum of electronic and thermal Enthalpies -1161.307604 Eh
Sum of electronic and thermal Free Energies -1161.368659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -6.0225 0.1029 6.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6459 -115.0950 -106.1025 0.0001 -0.0010 0.3566

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