GENERAL INFO

Title: 000289326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7ClN2O
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: -838.926464878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9884 3.5764 0.5977 4.1354

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6899 -54.4856 -58.0534 -3.9635 -1.7339 -1.0674

JOB |

Energies

Energy Value Units
SCF Done: -838.926473563 Eh
Zero-point correction 0.119488 Eh
Thermal correction to Energy 0.128671 Eh
Thermal correction to Enthalpy 0.129615 Eh
Thermal correction to Gibbs Free Energy 0.084657 Eh
Sum of electronic and zero-point Energies -838.806986 Eh
Sum of electronic and thermal Energies -838.797803 Eh
Sum of electronic and thermal Enthalpies -838.796859 Eh
Sum of electronic and thermal Free Energies -838.841817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5828 3.2203 0.2417 4.1351

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3525 -53.9751 -57.8272 -0.7695 -1.6534 -1.1780

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