GENERAL INFO

Title: 000147638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 N 4 O 1
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: -985.166919672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9535 -9.1890 -0.0008 11.5234

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5193 -82.2067 -75.5794 -4.0902 -0.0065 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -985.166938740 Eh
Zero-point correction 0.113371 Eh
Thermal correction to Energy 0.123715 Eh
Thermal correction to Enthalpy 0.124659 Eh
Thermal correction to Gibbs Free Energy 0.076745 Eh
Sum of electronic and zero-point Energies -985.053568 Eh
Sum of electronic and thermal Energies -985.043224 Eh
Sum of electronic and thermal Enthalpies -985.042279 Eh
Sum of electronic and thermal Free Energies -985.090194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2031 -10.7294 0.0026 11.5233

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4919 -83.6512 -75.5798 -8.1596 -0.0015 0.0076

Report data Creative Commons License
This HTML file Creative Commons License