GENERAL INFO

Title: 000230636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClN4O
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: -1064.87942431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3780 3.3978 -0.3899 5.5555

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4998 -88.7323 -85.9488 -1.9262 -3.0962 -2.3211

JOB |

Energies

Energy Value Units
SCF Done: -1064.87937849 Eh
Zero-point correction 0.189860 Eh
Thermal correction to Energy 0.204612 Eh
Thermal correction to Enthalpy 0.205556 Eh
Thermal correction to Gibbs Free Energy 0.146712 Eh
Sum of electronic and zero-point Energies -1064.689519 Eh
Sum of electronic and thermal Energies -1064.674766 Eh
Sum of electronic and thermal Enthalpies -1064.673822 Eh
Sum of electronic and thermal Free Energies -1064.732667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4201 3.2444 0.8951 5.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3921 -85.5084 -88.0079 -0.0977 -3.8912 -2.5758

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