GENERAL INFO

Title: 000256321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8ClN3O2
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: -931.374134813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0665 3.9399 4.0065 5.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3046 -66.3597 -67.4248 -17.7075 -5.2110 3.5718

JOB |

Energies

Energy Value Units
SCF Done: -931.374148120 Eh
Zero-point correction 0.135443 Eh
Thermal correction to Energy 0.146667 Eh
Thermal correction to Enthalpy 0.147612 Eh
Thermal correction to Gibbs Free Energy 0.095960 Eh
Sum of electronic and zero-point Energies -931.238705 Eh
Sum of electronic and thermal Energies -931.227481 Eh
Sum of electronic and thermal Enthalpies -931.226537 Eh
Sum of electronic and thermal Free Energies -931.278188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0086 -2.8321 -4.8538 5.6196

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7255 -68.3826 -66.1301 17.6093 11.3395 2.1775

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