GENERAL INFO

Title: 000227532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143115
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: -1274.55231717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8826 9.1393 2.5255 10.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8563 -113.1255 -127.7101 20.0491 6.8313 1.3662

JOB |

Energies

Energy Value Units
SCF Done: -1274.55235434 Eh
Zero-point correction 0.259917 Eh
Thermal correction to Energy 0.277451 Eh
Thermal correction to Enthalpy 0.278395 Eh
Thermal correction to Gibbs Free Energy 0.213603 Eh
Sum of electronic and zero-point Energies -1274.292438 Eh
Sum of electronic and thermal Energies -1274.274903 Eh
Sum of electronic and thermal Enthalpies -1274.273959 Eh
Sum of electronic and thermal Free Energies -1274.338751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3121 -9.2483 0.0597 10.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1386 -107.0773 -127.3579 -18.1516 -0.3871 0.0385

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