GENERAL INFO

Title: 000265012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN4O2
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: -1061.55174577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4658 3.3912 -0.3015 5.6155

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8945 -91.0317 -86.4372 15.2815 -13.0383 4.9222

JOB |

Energies

Energy Value Units
SCF Done: -1061.55172135 Eh
Zero-point correction 0.139192 Eh
Thermal correction to Energy 0.151446 Eh
Thermal correction to Enthalpy 0.152390 Eh
Thermal correction to Gibbs Free Energy 0.100165 Eh
Sum of electronic and zero-point Energies -1061.412529 Eh
Sum of electronic and thermal Energies -1061.400275 Eh
Sum of electronic and thermal Enthalpies -1061.399331 Eh
Sum of electronic and thermal Free Energies -1061.451557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1226 3.7618 -0.6194 5.6152

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2144 -91.9797 -85.2387 -20.1023 -9.0220 -2.4744

Report data Creative Commons License
This HTML file Creative Commons License