GENERAL INFO

Title: 000295508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13ClN2O5
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: -1257.34811630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8354 1.0751 -1.7225 2.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5094 -95.1245 -115.9630 -2.2742 8.6263 -0.7166

JOB |

Energies

Energy Value Units
SCF Done: -1257.34811566 Eh
Zero-point correction 0.220064 Eh
Thermal correction to Energy 0.238012 Eh
Thermal correction to Enthalpy 0.238956 Eh
Thermal correction to Gibbs Free Energy 0.168887 Eh
Sum of electronic and zero-point Energies -1257.128052 Eh
Sum of electronic and thermal Energies -1257.110104 Eh
Sum of electronic and thermal Enthalpies -1257.109160 Eh
Sum of electronic and thermal Free Energies -1257.179229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8143 -1.0433 -1.7520 2.1957

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2275 -95.6087 -114.4534 -2.3514 -11.5754 -1.4287

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