GENERAL INFO

Title: 000035660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 1 N 5
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: -926.005353963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5757 -3.6112 -0.0061 3.6568

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3836 -72.5765 -68.9622 -0.3924 0.0318 0.0203

JOB |

Energies

Energy Value Units
SCF Done: -926.005375783 Eh
Zero-point correction 0.093545 Eh
Thermal correction to Energy 0.103737 Eh
Thermal correction to Enthalpy 0.104682 Eh
Thermal correction to Gibbs Free Energy 0.056387 Eh
Sum of electronic and zero-point Energies -925.911831 Eh
Sum of electronic and thermal Energies -925.901638 Eh
Sum of electronic and thermal Enthalpies -925.900694 Eh
Sum of electronic and thermal Free Energies -925.948989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0934 -3.4898 0.0094 3.6571

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9065 -70.6692 -68.9630 0.6840 0.0266 -0.0241

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