GENERAL INFO

Title: 000262125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H17Cl2N3O2
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: -1586.92876602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9795 -2.9426 -2.7224 4.1267

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8195 -114.8992 -120.7127 4.7599 0.1688 -3.7217

JOB |

Energies

Energy Value Units
SCF Done: -1586.92875806 Eh
Zero-point correction 0.263293 Eh
Thermal correction to Energy 0.282496 Eh
Thermal correction to Enthalpy 0.283441 Eh
Thermal correction to Gibbs Free Energy 0.212614 Eh
Sum of electronic and zero-point Energies -1586.665465 Eh
Sum of electronic and thermal Energies -1586.646262 Eh
Sum of electronic and thermal Enthalpies -1586.645317 Eh
Sum of electronic and thermal Free Energies -1586.716144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4731 3.2754 -2.4656 4.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1342 -114.4975 -119.2458 3.6282 3.1178 4.2149

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