GENERAL INFO

Title: 000181450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 1 N 3 O 1
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: -891.847595266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4784 3.9199 0.0005 3.9490

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1490 -63.0932 -64.6715 5.8508 -0.0001 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -891.847586883 Eh
Zero-point correction 0.091661 Eh
Thermal correction to Energy 0.100166 Eh
Thermal correction to Enthalpy 0.101110 Eh
Thermal correction to Gibbs Free Energy 0.057277 Eh
Sum of electronic and zero-point Energies -891.755926 Eh
Sum of electronic and thermal Energies -891.747421 Eh
Sum of electronic and thermal Enthalpies -891.746476 Eh
Sum of electronic and thermal Free Energies -891.790309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4363 3.9249 0.0036 3.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9504 -63.2533 -64.6715 7.2344 0.0068 -0.0026

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