GENERAL INFO

Title: 000253255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClN3O2
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: -1122.75664135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3767 -0.0367 1.5684 1.6135

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0227 -100.0030 -92.8551 6.6221 2.2651 12.1727

JOB |

Energies

Energy Value Units
SCF Done: -1122.75662148 Eh
Zero-point correction 0.184109 Eh
Thermal correction to Energy 0.198776 Eh
Thermal correction to Enthalpy 0.199720 Eh
Thermal correction to Gibbs Free Energy 0.139109 Eh
Sum of electronic and zero-point Energies -1122.572512 Eh
Sum of electronic and thermal Energies -1122.557845 Eh
Sum of electronic and thermal Enthalpies -1122.556901 Eh
Sum of electronic and thermal Free Energies -1122.617513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4007 -1.4871 0.4815 1.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5202 -100.2103 -93.4500 -0.5808 7.1423 -12.3681

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