GENERAL INFO

Title: 000294643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN5O
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: -1196.27865091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1583 -1.0843 0.2837 4.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1025 -105.1205 -105.2468 2.5341 0.2147 0.3169

JOB |

Energies

Energy Value Units
SCF Done: -1196.27868358 Eh
Zero-point correction 0.217691 Eh
Thermal correction to Energy 0.234868 Eh
Thermal correction to Enthalpy 0.235812 Eh
Thermal correction to Gibbs Free Energy 0.170107 Eh
Sum of electronic and zero-point Energies -1196.060993 Eh
Sum of electronic and thermal Energies -1196.043816 Eh
Sum of electronic and thermal Enthalpies -1196.042872 Eh
Sum of electronic and thermal Free Energies -1196.108577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8813 -1.8668 0.0167 4.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6531 -106.7884 -105.2432 -1.6165 0.0786 -0.0359

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