GENERAL INFO

Title: 000254701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN3O3
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: -1159.95457981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1284 3.3391 -0.7517 6.1657

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2297 -80.8809 -93.2220 -9.1025 -1.1581 -1.6125

JOB |

Energies

Energy Value Units
SCF Done: -1159.95458128 Eh
Zero-point correction 0.184145 Eh
Thermal correction to Energy 0.198835 Eh
Thermal correction to Enthalpy 0.199780 Eh
Thermal correction to Gibbs Free Energy 0.141889 Eh
Sum of electronic and zero-point Energies -1159.770436 Eh
Sum of electronic and thermal Energies -1159.755746 Eh
Sum of electronic and thermal Enthalpies -1159.754802 Eh
Sum of electronic and thermal Free Energies -1159.812692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2136 3.2912 0.0116 6.1655

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2304 -82.1153 -93.2513 10.1744 0.0017 0.0268

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