GENERAL INFO

Title: 000247028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4ClN3O
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: -891.853177330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8000 -0.3262 0.0032 0.8639

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8878 -54.2459 -64.7162 10.6107 -0.0068 -0.0065

JOB |

Energies

Energy Value Units
SCF Done: -891.853160768 Eh
Zero-point correction 0.091816 Eh
Thermal correction to Energy 0.100266 Eh
Thermal correction to Enthalpy 0.101210 Eh
Thermal correction to Gibbs Free Energy 0.057505 Eh
Sum of electronic and zero-point Energies -891.761345 Eh
Sum of electronic and thermal Energies -891.752895 Eh
Sum of electronic and thermal Enthalpies -891.751950 Eh
Sum of electronic and thermal Free Energies -891.795656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7272 -0.4670 0.0032 0.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5090 -51.3597 -64.7153 5.8246 -0.0060 -0.0067

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