GENERAL INFO

Title: 000084230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 1 N 3 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: -891.847575932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5991 2.1302 -0.0452 2.2133

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4334 -60.4444 -64.7522 0.4716 0.5435 0.0168

JOB |

Energies

Energy Value Units
SCF Done: -891.847529096 Eh
Zero-point correction 0.091648 Eh
Thermal correction to Energy 0.099994 Eh
Thermal correction to Enthalpy 0.100938 Eh
Thermal correction to Gibbs Free Energy 0.057910 Eh
Sum of electronic and zero-point Energies -891.755881 Eh
Sum of electronic and thermal Energies -891.747535 Eh
Sum of electronic and thermal Enthalpies -891.746591 Eh
Sum of electronic and thermal Free Energies -891.789619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1739 0.4167 -0.0041 2.2135

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9649 -68.8235 -64.6942 5.0392 -0.0246 0.0235

Report data Creative Commons License
This HTML file Creative Commons License