GENERAL INFO

Title: 000252263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN4O2
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: -1022.18399387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6642 5.0136 0.7215 6.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8101 -82.3737 -75.5026 -14.0541 10.9150 2.5044

JOB |

Energies

Energy Value Units
SCF Done: -1022.18400196 Eh
Zero-point correction 0.109005 Eh
Thermal correction to Energy 0.120372 Eh
Thermal correction to Enthalpy 0.121316 Eh
Thermal correction to Gibbs Free Energy 0.070807 Eh
Sum of electronic and zero-point Energies -1022.074997 Eh
Sum of electronic and thermal Energies -1022.063630 Eh
Sum of electronic and thermal Enthalpies -1022.062686 Eh
Sum of electronic and thermal Free Energies -1022.113195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1183 5.0106 2.3119 6.8856

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8015 -82.9945 -75.6229 -16.5966 6.4574 -2.0607

Report data Creative Commons License
This HTML file Creative Commons License