GENERAL INFO

Title: 000262071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN4O
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: -1140.98727500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2040 5.9298 -0.2647 6.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9935 -105.1878 -97.6237 9.7068 -2.9923 0.2994

JOB |

Energies

Energy Value Units
SCF Done: -1140.98727805 Eh
Zero-point correction 0.199613 Eh
Thermal correction to Energy 0.216415 Eh
Thermal correction to Enthalpy 0.217359 Eh
Thermal correction to Gibbs Free Energy 0.151605 Eh
Sum of electronic and zero-point Energies -1140.787665 Eh
Sum of electronic and thermal Energies -1140.770863 Eh
Sum of electronic and thermal Enthalpies -1140.769919 Eh
Sum of electronic and thermal Free Energies -1140.835673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4136 5.8169 0.0922 6.7451

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1992 -103.7296 -97.6743 -10.9958 -3.0669 -0.2402

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