GENERAL INFO

Title: 000227530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143117
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: -1274.54294188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9048 -2.9684 2.9009 4.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1394 -124.1184 -125.4466 0.3793 -4.4868 -1.9957

JOB |

Energies

Energy Value Units
SCF Done: -1274.54292716 Eh
Zero-point correction 0.262330 Eh
Thermal correction to Energy 0.280078 Eh
Thermal correction to Enthalpy 0.281022 Eh
Thermal correction to Gibbs Free Energy 0.213231 Eh
Sum of electronic and zero-point Energies -1274.280597 Eh
Sum of electronic and thermal Energies -1274.262849 Eh
Sum of electronic and thermal Enthalpies -1274.261905 Eh
Sum of electronic and thermal Free Energies -1274.329696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8594 -4.1442 -0.3673 4.2482

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9672 -120.9075 -126.9648 -3.6033 -2.9214 0.3550

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