GENERAL INFO

Title: 000234484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138149
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: -1140.97901839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7687 -1.7853 -0.2092 6.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0390 -104.9022 -96.8013 -0.2712 -2.3395 -0.7642

JOB |

Energies

Energy Value Units
SCF Done: -1140.97898279 Eh
Zero-point correction 0.205557 Eh
Thermal correction to Energy 0.219071 Eh
Thermal correction to Enthalpy 0.220015 Eh
Thermal correction to Gibbs Free Energy 0.163850 Eh
Sum of electronic and zero-point Energies -1140.773426 Eh
Sum of electronic and thermal Energies -1140.759912 Eh
Sum of electronic and thermal Enthalpies -1140.758968 Eh
Sum of electronic and thermal Free Energies -1140.815133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8106 1.6520 -0.1294 6.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8946 -104.7203 -96.9142 1.3568 2.8904 -0.1928

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