GENERAL INFO

Title: 000270708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17Cl2N7
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: -1921.83145293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3630 -0.3250 -1.0929 7.4507

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1685 -165.0819 -140.8189 -7.4939 -11.5583 10.1395

JOB |

Energies

Energy Value Units
SCF Done: -1921.83156832 Eh
Zero-point correction 0.321136 Eh
Thermal correction to Energy 0.343882 Eh
Thermal correction to Enthalpy 0.344827 Eh
Thermal correction to Gibbs Free Energy 0.266308 Eh
Sum of electronic and zero-point Energies -1921.510433 Eh
Sum of electronic and thermal Energies -1921.487686 Eh
Sum of electronic and thermal Enthalpies -1921.486742 Eh
Sum of electronic and thermal Free Energies -1921.565260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3725 0.3502 1.0155 7.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5789 -159.0187 -146.4681 9.3753 10.1874 14.5699

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