GENERAL INFO

Title: 000242429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClN5
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: -1198.48565283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9786 0.2730 0.0324 1.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1521 -96.1653 -119.7524 -9.1666 1.0623 -2.6808

JOB |

Energies

Energy Value Units
SCF Done: -1198.48562387 Eh
Zero-point correction 0.250660 Eh
Thermal correction to Energy 0.267935 Eh
Thermal correction to Enthalpy 0.268879 Eh
Thermal correction to Gibbs Free Energy 0.204635 Eh
Sum of electronic and zero-point Energies -1198.234964 Eh
Sum of electronic and thermal Energies -1198.217689 Eh
Sum of electronic and thermal Enthalpies -1198.216744 Eh
Sum of electronic and thermal Free Energies -1198.280989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9464 -0.4478 0.0176 1.9974

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4472 -94.6065 -119.8622 -8.6739 -0.6046 2.1168

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