GENERAL INFO

Title: 000295512
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9ClN2O3
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: -990.478356892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6779 -2.1704 1.6038 2.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6512 -74.7551 -69.2953 -12.9588 6.4244 -0.7357

JOB |

Energies

Energy Value Units
SCF Done: -990.478352441 Eh
Zero-point correction 0.150379 Eh
Thermal correction to Energy 0.162903 Eh
Thermal correction to Enthalpy 0.163847 Eh
Thermal correction to Gibbs Free Energy 0.106111 Eh
Sum of electronic and zero-point Energies -990.327973 Eh
Sum of electronic and thermal Energies -990.315450 Eh
Sum of electronic and thermal Enthalpies -990.314506 Eh
Sum of electronic and thermal Free Energies -990.372241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7086 -2.4879 -1.0250 2.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9143 -73.5928 -70.6029 15.2042 3.7966 0.8796

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