GENERAL INFO

Title: 000233060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135657
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: -1140.97676620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7875 0.7745 1.0859 4.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2327 -101.0461 -98.4377 1.3787 -5.8049 -1.0643

JOB |

Energies

Energy Value Units
SCF Done: -1140.97677038 Eh
Zero-point correction 0.205187 Eh
Thermal correction to Energy 0.219029 Eh
Thermal correction to Enthalpy 0.219973 Eh
Thermal correction to Gibbs Free Energy 0.162437 Eh
Sum of electronic and zero-point Energies -1140.771583 Eh
Sum of electronic and thermal Energies -1140.757741 Eh
Sum of electronic and thermal Enthalpies -1140.756797 Eh
Sum of electronic and thermal Free Energies -1140.814334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8661 0.3461 -0.9492 4.9699

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3761 -100.7978 -98.8290 0.2788 -6.6132 1.5153

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