GENERAL INFO

Title: 000294512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9ClN2O4
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: -1103.69879710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0734 -0.3668 -0.3893 3.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2629 -73.2142 -80.4307 -2.9929 -2.1202 -4.2079

JOB |

Energies

Energy Value Units
SCF Done: -1103.69881587 Eh
Zero-point correction 0.160821 Eh
Thermal correction to Energy 0.174538 Eh
Thermal correction to Enthalpy 0.175482 Eh
Thermal correction to Gibbs Free Energy 0.118242 Eh
Sum of electronic and zero-point Energies -1103.537995 Eh
Sum of electronic and thermal Energies -1103.524278 Eh
Sum of electronic and thermal Enthalpies -1103.523334 Eh
Sum of electronic and thermal Free Energies -1103.580573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7819 0.4546 -1.3365 3.1196

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6701 -76.3904 -81.4886 -11.7598 4.8938 -0.7719

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