GENERAL INFO

Title: 000236236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5ClN2
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: -686.471285229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8935 -3.3271 0.0121 4.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4861 -42.3880 -42.6704 1.9022 -0.0040 -0.0272

JOB |

Energies

Energy Value Units
SCF Done: -686.471290584 Eh
Zero-point correction 0.082113 Eh
Thermal correction to Energy 0.088161 Eh
Thermal correction to Enthalpy 0.089105 Eh
Thermal correction to Gibbs Free Energy 0.050795 Eh
Sum of electronic and zero-point Energies -686.389178 Eh
Sum of electronic and thermal Energies -686.383130 Eh
Sum of electronic and thermal Enthalpies -686.382185 Eh
Sum of electronic and thermal Free Energies -686.420495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8061 3.4011 0.0098 4.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.3390 -42.8199 -42.6704 0.7463 -0.0007 0.0284

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