GENERAL INFO

Title: 000218053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129727
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15Cl2N5
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: -1811.26193333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3550 -1.4383 -1.0573 1.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7462 -133.3852 -145.7379 -16.3041 -2.1832 -0.3645

JOB |

Energies

Energy Value Units
SCF Done: -1811.26187602 Eh
Zero-point correction 0.286351 Eh
Thermal correction to Energy 0.307642 Eh
Thermal correction to Enthalpy 0.308586 Eh
Thermal correction to Gibbs Free Energy 0.233612 Eh
Sum of electronic and zero-point Energies -1810.975525 Eh
Sum of electronic and thermal Energies -1810.954234 Eh
Sum of electronic and thermal Enthalpies -1810.953290 Eh
Sum of electronic and thermal Free Energies -1811.028264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3183 1.5308 -0.9307 1.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2556 -131.1483 -146.1474 -12.1935 2.5997 2.4636

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