GENERAL INFO

Title: 000018517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1619.77269434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2047 -1.1976 1.5547 1.9731

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5973 -122.1711 -115.4009 -3.1276 -2.5064 -2.5190

JOB |

Energies

Energy Value Units
SCF Done: -1619.77270561 Eh
Zero-point correction 0.232916 Eh
Thermal correction to Energy 0.250920 Eh
Thermal correction to Enthalpy 0.251864 Eh
Thermal correction to Gibbs Free Energy 0.186515 Eh
Sum of electronic and zero-point Energies -1619.539790 Eh
Sum of electronic and thermal Energies -1619.521786 Eh
Sum of electronic and thermal Enthalpies -1619.520841 Eh
Sum of electronic and thermal Free Energies -1619.586191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2109 0.6717 1.8430 1.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8201 -119.4210 -117.5101 -4.1749 0.6542 3.9145

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