GENERAL INFO

Title: 000222257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130144
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: -1274.54614941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4194 -3.8654 -0.0119 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9879 -133.4079 -116.8307 -0.9365 -0.0097 -0.0399

JOB |

Energies

Energy Value Units
SCF Done: -1274.54614985 Eh
Zero-point correction 0.259683 Eh
Thermal correction to Energy 0.277362 Eh
Thermal correction to Enthalpy 0.278307 Eh
Thermal correction to Gibbs Free Energy 0.213643 Eh
Sum of electronic and zero-point Energies -1274.286467 Eh
Sum of electronic and thermal Energies -1274.268787 Eh
Sum of electronic and thermal Enthalpies -1274.267843 Eh
Sum of electronic and thermal Free Energies -1274.332507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4247 -3.8634 0.0058 4.1178

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8110 -132.0006 -116.8306 -1.4011 -0.0042 0.0345

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