GENERAL INFO

Title: 000222253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130071
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: -1274.55282816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8205 4.1030 0.6878 4.5412

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7317 -127.1464 -127.5030 0.7919 0.6478 -0.3318

JOB |

Energies

Energy Value Units
SCF Done: -1274.55288135 Eh
Zero-point correction 0.260367 Eh
Thermal correction to Energy 0.278852 Eh
Thermal correction to Enthalpy 0.279797 Eh
Thermal correction to Gibbs Free Energy 0.211642 Eh
Sum of electronic and zero-point Energies -1274.292514 Eh
Sum of electronic and thermal Energies -1274.274029 Eh
Sum of electronic and thermal Enthalpies -1274.273085 Eh
Sum of electronic and thermal Free Energies -1274.341239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0185 -4.0676 0.0718 4.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2918 -125.5010 -127.4086 0.6332 -0.2865 0.2510

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