GENERAL INFO

Title: 000240013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13Cl2N5O2
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: -1693.90159243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7938 -4.2251 0.5615 6.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3439 -113.4146 -119.6577 -2.7737 -0.4507 -7.0451

JOB |

Energies

Energy Value Units
SCF Done: -1693.90157480 Eh
Zero-point correction 0.231387 Eh
Thermal correction to Energy 0.248896 Eh
Thermal correction to Enthalpy 0.249840 Eh
Thermal correction to Gibbs Free Energy 0.182494 Eh
Sum of electronic and zero-point Energies -1693.670187 Eh
Sum of electronic and thermal Energies -1693.652679 Eh
Sum of electronic and thermal Enthalpies -1693.651735 Eh
Sum of electronic and thermal Free Energies -1693.719081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7382 -4.1680 1.1473 6.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8153 -117.9692 -117.2570 -0.4465 0.2815 -7.3574

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