GENERAL INFO

Title: 000247082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN3O3
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: -1276.40301490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3080 6.6656 1.9333 8.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2228 -111.6734 -111.0684 4.0156 0.3330 -0.4691

JOB |

Energies

Energy Value Units
SCF Done: -1276.40303900 Eh
Zero-point correction 0.243023 Eh
Thermal correction to Energy 0.262140 Eh
Thermal correction to Enthalpy 0.263084 Eh
Thermal correction to Gibbs Free Energy 0.193648 Eh
Sum of electronic and zero-point Energies -1276.160016 Eh
Sum of electronic and thermal Energies -1276.140899 Eh
Sum of electronic and thermal Enthalpies -1276.139955 Eh
Sum of electronic and thermal Free Energies -1276.209391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7142 6.3573 2.0215 8.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6109 -111.9514 -111.2408 5.1565 0.3298 -0.9497

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