GENERAL INFO

Title: 000222256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClN5
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: -1274.55317640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1171 -3.7956 -0.5693 3.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3008 -125.0176 -127.4627 -1.1977 -0.2577 -0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1274.55321670 Eh
Zero-point correction 0.260461 Eh
Thermal correction to Energy 0.278893 Eh
Thermal correction to Enthalpy 0.279838 Eh
Thermal correction to Gibbs Free Energy 0.212306 Eh
Sum of electronic and zero-point Energies -1274.292756 Eh
Sum of electronic and thermal Energies -1274.274323 Eh
Sum of electronic and thermal Enthalpies -1274.273379 Eh
Sum of electronic and thermal Free Energies -1274.340910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2579 -3.7943 -0.0055 3.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0030 -123.3530 -127.4103 -1.2407 0.0622 -0.1001

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