GENERAL INFO

Title: 000057392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 2 N 5
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: -1657.78787202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8131 -0.2640 3.1568 4.2366

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0033 -116.0758 -122.4894 -5.3498 5.3780 3.7732

JOB |

Energies

Energy Value Units
SCF Done: -1657.78786839 Eh
Zero-point correction 0.238368 Eh
Thermal correction to Energy 0.256894 Eh
Thermal correction to Enthalpy 0.257838 Eh
Thermal correction to Gibbs Free Energy 0.190624 Eh
Sum of electronic and zero-point Energies -1657.549500 Eh
Sum of electronic and thermal Energies -1657.530974 Eh
Sum of electronic and thermal Enthalpies -1657.530030 Eh
Sum of electronic and thermal Free Energies -1657.597245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5786 2.0954 -2.6282 4.2364

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6604 -114.7143 -123.1794 3.5248 6.9352 0.6930

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