GENERAL INFO

Title: 000283567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13ClN6O3
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: -1401.81251759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3853 2.8469 -1.8555 3.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5109 -115.7130 -124.7999 -24.8209 -14.3572 -3.7674

JOB |

Energies

Energy Value Units
SCF Done: -1401.81250368 Eh
Zero-point correction 0.245592 Eh
Thermal correction to Energy 0.263859 Eh
Thermal correction to Enthalpy 0.264803 Eh
Thermal correction to Gibbs Free Energy 0.198060 Eh
Sum of electronic and zero-point Energies -1401.566911 Eh
Sum of electronic and thermal Energies -1401.548645 Eh
Sum of electronic and thermal Enthalpies -1401.547701 Eh
Sum of electronic and thermal Free Energies -1401.614444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3867 1.7430 2.9170 3.4200

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6473 -113.9196 -120.4263 28.1224 -2.7310 4.1523

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