GENERAL INFO

Title: 000244796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9ClN2O4
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: -1141.71101513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0782 -6.4559 -3.6056 7.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8053 -93.2800 -90.6476 18.2265 14.6968 -4.2115

JOB |

Energies

Energy Value Units
SCF Done: -1141.71101588 Eh
Zero-point correction 0.164426 Eh
Thermal correction to Energy 0.179902 Eh
Thermal correction to Enthalpy 0.180846 Eh
Thermal correction to Gibbs Free Energy 0.117194 Eh
Sum of electronic and zero-point Energies -1141.546590 Eh
Sum of electronic and thermal Energies -1141.531114 Eh
Sum of electronic and thermal Enthalpies -1141.530170 Eh
Sum of electronic and thermal Free Energies -1141.593822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7821 7.2196 0.7356 7.4726

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0783 -84.8467 -87.2330 23.3446 -0.4670 0.8928

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