GENERAL INFO

Title: 000258602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN4
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: -1103.91312686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2801 -3.8434 -0.1938 5.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2130 -87.1014 -104.1158 -9.0696 -0.8486 -1.8769

JOB |

Energies

Energy Value Units
SCF Done: -1103.91313131 Eh
Zero-point correction 0.205221 Eh
Thermal correction to Energy 0.219913 Eh
Thermal correction to Enthalpy 0.220858 Eh
Thermal correction to Gibbs Free Energy 0.161476 Eh
Sum of electronic and zero-point Energies -1103.707911 Eh
Sum of electronic and thermal Energies -1103.693218 Eh
Sum of electronic and thermal Enthalpies -1103.692274 Eh
Sum of electronic and thermal Free Energies -1103.751655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0436 -3.9320 0.9205 5.0568

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7854 -88.7604 -104.2583 8.8027 -2.4150 -1.0923

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