GENERAL INFO

Title: 000084565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 1 N 4
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: -833.931532661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6370 -0.0955 -0.2205 7.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6007 -52.9329 -61.5076 -1.0325 -1.0970 0.7493

JOB |

Energies

Energy Value Units
SCF Done: -833.931540296 Eh
Zero-point correction 0.098547 Eh
Thermal correction to Energy 0.106802 Eh
Thermal correction to Enthalpy 0.107746 Eh
Thermal correction to Gibbs Free Energy 0.065537 Eh
Sum of electronic and zero-point Energies -833.832993 Eh
Sum of electronic and thermal Energies -833.824738 Eh
Sum of electronic and thermal Enthalpies -833.823794 Eh
Sum of electronic and thermal Free Energies -833.866003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5989 0.7537 0.2539 7.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6063 -53.2758 -61.2369 -1.0438 1.4263 -1.2179

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