GENERAL INFO

Title: 000227572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN4
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: -1065.83785750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5700 -0.3550 -0.1014 6.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0727 -94.6576 -94.2235 5.5772 0.1464 0.0302

JOB |

Energies

Energy Value Units
SCF Done: -1065.83785227 Eh
Zero-point correction 0.201636 Eh
Thermal correction to Energy 0.213327 Eh
Thermal correction to Enthalpy 0.214271 Eh
Thermal correction to Gibbs Free Energy 0.162276 Eh
Sum of electronic and zero-point Energies -1065.636216 Eh
Sum of electronic and thermal Energies -1065.624525 Eh
Sum of electronic and thermal Enthalpies -1065.623581 Eh
Sum of electronic and thermal Free Energies -1065.675576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5364 -0.7596 -0.0030 6.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9941 -94.1063 -94.2257 -4.7623 0.0007 0.0140

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