GENERAL INFO

Title: 000244422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12ClN5
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: -1159.22897570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5117 0.0420 0.2006 3.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8533 -97.4385 -94.5002 -10.1557 -11.4398 -2.7835

JOB |

Energies

Energy Value Units
SCF Done: -1159.22894638 Eh
Zero-point correction 0.222995 Eh
Thermal correction to Energy 0.238403 Eh
Thermal correction to Enthalpy 0.239347 Eh
Thermal correction to Gibbs Free Energy 0.176732 Eh
Sum of electronic and zero-point Energies -1159.005951 Eh
Sum of electronic and thermal Energies -1158.990543 Eh
Sum of electronic and thermal Enthalpies -1158.989599 Eh
Sum of electronic and thermal Free Energies -1159.052215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4902 0.0755 0.4269 3.5171

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4345 -98.3142 -90.8805 11.7723 -6.0899 -0.0495

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