GENERAL INFO

Title: 000100737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 Cl 1 N 3 O 4
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: -1158.90071013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9068 0.9355 -0.2338 5.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8650 -100.8994 -84.6779 1.2825 2.6735 -3.3458

JOB |

Energies

Energy Value Units
SCF Done: -1158.90068149 Eh
Zero-point correction 0.175104 Eh
Thermal correction to Energy 0.189524 Eh
Thermal correction to Enthalpy 0.190468 Eh
Thermal correction to Gibbs Free Energy 0.130496 Eh
Sum of electronic and zero-point Energies -1158.725577 Eh
Sum of electronic and thermal Energies -1158.711158 Eh
Sum of electronic and thermal Enthalpies -1158.710213 Eh
Sum of electronic and thermal Free Energies -1158.770185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8498 -1.2053 0.1902 5.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6871 -99.9811 -85.6313 -1.7717 -2.8935 -4.8754

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