GENERAL INFO

Title: 000040312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25715
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: -1158.89652255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7971 -1.4149 0.2776 3.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2611 -97.0440 -84.5660 -6.9822 1.5234 2.8708

JOB |

Energies

Energy Value Units
SCF Done: -1158.89647967 Eh
Zero-point correction 0.174300 Eh
Thermal correction to Energy 0.189860 Eh
Thermal correction to Enthalpy 0.190805 Eh
Thermal correction to Gibbs Free Energy 0.127361 Eh
Sum of electronic and zero-point Energies -1158.722180 Eh
Sum of electronic and thermal Energies -1158.706619 Eh
Sum of electronic and thermal Enthalpies -1158.705675 Eh
Sum of electronic and thermal Free Energies -1158.769119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9133 1.1454 0.3213 3.1468

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7311 -97.4000 -85.4034 -7.7588 -2.7030 -4.4391

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