GENERAL INFO

Title: 000286236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5ClN2O4
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: -1025.03592016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8025 1.0205 -0.0428 1.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4664 -66.9190 -71.5302 7.9599 -0.2026 -0.1392

JOB |

Energies

Energy Value Units
SCF Done: -1025.03595064 Eh
Zero-point correction 0.100403 Eh
Thermal correction to Energy 0.112222 Eh
Thermal correction to Enthalpy 0.113166 Eh
Thermal correction to Gibbs Free Energy 0.061504 Eh
Sum of electronic and zero-point Energies -1024.935548 Eh
Sum of electronic and thermal Energies -1024.923728 Eh
Sum of electronic and thermal Enthalpies -1024.922784 Eh
Sum of electronic and thermal Free Energies -1024.974447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6861 -1.1029 -0.0036 1.2989

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6523 -68.4299 -71.5365 8.8489 -0.0274 -0.0050

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