GENERAL INFO

Title: 000059599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 N 4 O 3
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: -1099.74540919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8912 3.3681 -4.0597 5.6037

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5836 -90.1483 -81.2545 14.7884 -7.8134 -1.7314

JOB |

Energies

Energy Value Units
SCF Done: -1099.74544766 Eh
Zero-point correction 0.157113 Eh
Thermal correction to Energy 0.171864 Eh
Thermal correction to Enthalpy 0.172808 Eh
Thermal correction to Gibbs Free Energy 0.112043 Eh
Sum of electronic and zero-point Energies -1099.588334 Eh
Sum of electronic and thermal Energies -1099.573584 Eh
Sum of electronic and thermal Enthalpies -1099.572640 Eh
Sum of electronic and thermal Free Energies -1099.633404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4995 3.2226 -3.8434 5.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1582 -86.9435 -82.1819 17.3315 -8.8466 -2.4873

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