GENERAL INFO

Title: 000281814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClN4O2
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: -1255.36805359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3083 -0.7192 -1.8200 3.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3793 -103.7868 -111.9179 5.1584 -8.2958 1.9373

JOB |

Energies

Energy Value Units
SCF Done: -1255.36810464 Eh
Zero-point correction 0.238212 Eh
Thermal correction to Energy 0.253871 Eh
Thermal correction to Enthalpy 0.254815 Eh
Thermal correction to Gibbs Free Energy 0.193665 Eh
Sum of electronic and zero-point Energies -1255.129892 Eh
Sum of electronic and thermal Energies -1255.114234 Eh
Sum of electronic and thermal Enthalpies -1255.113290 Eh
Sum of electronic and thermal Free Energies -1255.174440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3027 0.9462 -1.7240 3.8439

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0960 -102.9448 -111.8274 1.1688 8.5398 0.0190

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