GENERAL INFO

Title: 000253679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16ClN3O3
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: -1315.68940668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2726 4.3466 0.6045 4.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7628 -122.0777 -121.5924 -23.2459 -2.1671 -4.3012

JOB |

Energies

Energy Value Units
SCF Done: -1315.68940457 Eh
Zero-point correction 0.272092 Eh
Thermal correction to Energy 0.290956 Eh
Thermal correction to Enthalpy 0.291900 Eh
Thermal correction to Gibbs Free Energy 0.221112 Eh
Sum of electronic and zero-point Energies -1315.417312 Eh
Sum of electronic and thermal Energies -1315.398449 Eh
Sum of electronic and thermal Enthalpies -1315.397505 Eh
Sum of electronic and thermal Free Energies -1315.468292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2231 4.3676 0.5526 4.5692

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5560 -121.4724 -121.4708 -23.2934 -1.5301 -4.3567

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