GENERAL INFO

Title: 000239687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H6ClN3O2
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: -1006.24847636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5749 3.5573 0.0009 3.8904

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9664 -69.4944 -76.1321 4.2904 0.0084 -0.0059

JOB |

Energies

Energy Value Units
SCF Done: -1006.24848064 Eh
Zero-point correction 0.122754 Eh
Thermal correction to Energy 0.134324 Eh
Thermal correction to Enthalpy 0.135268 Eh
Thermal correction to Gibbs Free Energy 0.083889 Eh
Sum of electronic and zero-point Energies -1006.125727 Eh
Sum of electronic and thermal Energies -1006.114157 Eh
Sum of electronic and thermal Enthalpies -1006.113213 Eh
Sum of electronic and thermal Free Energies -1006.164592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1020 3.2734 0.0005 3.8902

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2706 -67.4133 -76.1316 -3.1338 0.0120 0.0040

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