GENERAL INFO

Title: 000242955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148084
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: -1065.84797493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0614 -2.0690 -0.2357 2.9301

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6730 -98.3874 -96.7176 -3.4985 -4.0370 0.8436

JOB |

Energies

Energy Value Units
SCF Done: -1065.84801603 Eh
Zero-point correction 0.200542 Eh
Thermal correction to Energy 0.214443 Eh
Thermal correction to Enthalpy 0.215387 Eh
Thermal correction to Gibbs Free Energy 0.158231 Eh
Sum of electronic and zero-point Energies -1065.647475 Eh
Sum of electronic and thermal Energies -1065.633573 Eh
Sum of electronic and thermal Enthalpies -1065.632629 Eh
Sum of electronic and thermal Free Energies -1065.689785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6226 -2.3143 0.7733 2.9303

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4485 -98.7686 -96.6059 4.5911 -4.6034 -0.9041

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