GENERAL INFO

Title: 000170660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -894.201229866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0462 -1.0888 1.0171 8.1830

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1316 -67.0267 -64.6492 -4.1245 -1.4361 -1.9027

JOB |

Energies

Energy Value Units
SCF Done: -894.201235798 Eh
Zero-point correction 0.134439 Eh
Thermal correction to Energy 0.144852 Eh
Thermal correction to Enthalpy 0.145796 Eh
Thermal correction to Gibbs Free Energy 0.098049 Eh
Sum of electronic and zero-point Energies -894.066796 Eh
Sum of electronic and thermal Energies -894.056384 Eh
Sum of electronic and thermal Enthalpies -894.055439 Eh
Sum of electronic and thermal Free Energies -894.103186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9045 -1.8980 -0.9366 8.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1085 -65.2177 -64.9265 4.4503 -1.8798 2.1681

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