GENERAL INFO

Title: 000021643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 Cl 1 N 3
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: -778.603768141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6040 4.6185 -0.2046 6.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8941 -53.4126 -55.2425 -0.3920 -0.4377 -0.0905

JOB |

Energies

Energy Value Units
SCF Done: -778.603771024 Eh
Zero-point correction 0.080707 Eh
Thermal correction to Energy 0.087710 Eh
Thermal correction to Enthalpy 0.088654 Eh
Thermal correction to Gibbs Free Energy 0.049106 Eh
Sum of electronic and zero-point Energies -778.523064 Eh
Sum of electronic and thermal Energies -778.516061 Eh
Sum of electronic and thermal Enthalpies -778.515117 Eh
Sum of electronic and thermal Free Energies -778.554665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6280 4.5990 0.0127 6.5245

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4490 -53.5536 -55.2609 -1.2027 -0.0559 0.0098

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