GENERAL INFO

Title: 000118458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108578
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: -778.635118631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1853 -0.8589 0.1284 4.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1601 -56.5469 -55.1278 -6.9775 0.5105 -0.1876

JOB |

Energies

Energy Value Units
SCF Done: -778.635153363 Eh
Zero-point correction 0.081692 Eh
Thermal correction to Energy 0.088581 Eh
Thermal correction to Enthalpy 0.089525 Eh
Thermal correction to Gibbs Free Energy 0.050144 Eh
Sum of electronic and zero-point Energies -778.553462 Eh
Sum of electronic and thermal Energies -778.546572 Eh
Sum of electronic and thermal Enthalpies -778.545628 Eh
Sum of electronic and thermal Free Energies -778.585009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0383 -1.4008 -0.0046 4.2744

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3295 -54.8386 -55.1466 8.5995 -0.0022 -0.0106

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