GENERAL INFO

Title: 000230060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18ClN7
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: -1310.17748603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5968 -2.5074 -1.6168 4.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2775 -127.3229 -127.0440 4.0933 -1.0897 -4.9281

JOB |

Energies

Energy Value Units
SCF Done: -1310.17746507 Eh
Zero-point correction 0.301332 Eh
Thermal correction to Energy 0.322575 Eh
Thermal correction to Enthalpy 0.323519 Eh
Thermal correction to Gibbs Free Energy 0.251774 Eh
Sum of electronic and zero-point Energies -1309.876133 Eh
Sum of electronic and thermal Energies -1309.854890 Eh
Sum of electronic and thermal Enthalpies -1309.853946 Eh
Sum of electronic and thermal Free Energies -1309.925691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8047 -2.6793 0.4340 4.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9847 -128.6068 -124.2428 -5.4979 0.9804 2.9632

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