GENERAL INFO

Title: 000271355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14ClN3O3
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: -1314.39545219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1462 -0.8434 -0.7276 2.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5903 -128.9230 -130.0690 14.9039 12.5710 -11.1514

JOB |

Energies

Energy Value Units
SCF Done: -1314.39540284 Eh
Zero-point correction 0.247779 Eh
Thermal correction to Energy 0.266316 Eh
Thermal correction to Enthalpy 0.267260 Eh
Thermal correction to Gibbs Free Energy 0.197553 Eh
Sum of electronic and zero-point Energies -1314.147624 Eh
Sum of electronic and thermal Energies -1314.129087 Eh
Sum of electronic and thermal Enthalpies -1314.128143 Eh
Sum of electronic and thermal Free Energies -1314.197850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1148 -1.1691 -0.0863 2.4180

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4716 -139.1751 -118.3576 -20.8602 -1.4487 1.9942

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