GENERAL INFO

Title: 000167705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 1 N 4 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: -948.330650363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3652 -2.2558 -0.0065 2.2852

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9167 -71.9114 -70.9025 -14.2860 -0.0265 -0.0153

JOB |

Energies

Energy Value Units
SCF Done: -948.330639568 Eh
Zero-point correction 0.129740 Eh
Thermal correction to Energy 0.140448 Eh
Thermal correction to Enthalpy 0.141392 Eh
Thermal correction to Gibbs Free Energy 0.092460 Eh
Sum of electronic and zero-point Energies -948.200900 Eh
Sum of electronic and thermal Energies -948.190192 Eh
Sum of electronic and thermal Enthalpies -948.189248 Eh
Sum of electronic and thermal Free Energies -948.238179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7600 2.1544 0.0005 2.2845

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1787 -65.3018 -70.9021 -15.5067 -0.0005 -0.0029

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