GENERAL INFO

Title: 000079120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 3 Cl 1 N 2 O 5
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: -1022.76395374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4546 -4.2700 1.1159 4.6470

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9173 -60.9626 -62.5681 -6.2333 4.7305 -3.3857

JOB |

Energies

Energy Value Units
SCF Done: -1022.76400085 Eh
Zero-point correction 0.069880 Eh
Thermal correction to Energy 0.080480 Eh
Thermal correction to Enthalpy 0.081424 Eh
Thermal correction to Gibbs Free Energy 0.032794 Eh
Sum of electronic and zero-point Energies -1022.694121 Eh
Sum of electronic and thermal Energies -1022.683521 Eh
Sum of electronic and thermal Enthalpies -1022.682576 Eh
Sum of electronic and thermal Free Energies -1022.731207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7589 -3.4233 -2.6044 4.6471

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5168 -65.4326 -59.2530 3.8661 6.9136 2.4780

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