GENERAL INFO

Title: 000210702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClN3O2
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: -1160.80316109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7030 2.9208 1.6662 3.4354

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8270 -87.1919 -96.3501 -21.1001 -4.2970 -3.1449

JOB |

Energies

Energy Value Units
SCF Done: -1160.80316457 Eh
Zero-point correction 0.189182 Eh
Thermal correction to Energy 0.204258 Eh
Thermal correction to Enthalpy 0.205202 Eh
Thermal correction to Gibbs Free Energy 0.144910 Eh
Sum of electronic and zero-point Energies -1160.613982 Eh
Sum of electronic and thermal Energies -1160.598907 Eh
Sum of electronic and thermal Enthalpies -1160.597962 Eh
Sum of electronic and thermal Free Energies -1160.658255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1548 2.6272 -2.2078 3.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4514 -79.9812 -97.7629 11.9521 -9.3494 -0.1561

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