GENERAL INFO

Title: 000296415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN5O3
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: -1385.81865652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1647 4.2025 2.4099 8.6488

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2659 -107.9221 -122.3773 -1.3904 10.2282 0.8371

JOB |

Energies

Energy Value Units
SCF Done: -1385.81862257 Eh
Zero-point correction 0.258783 Eh
Thermal correction to Energy 0.277149 Eh
Thermal correction to Enthalpy 0.278093 Eh
Thermal correction to Gibbs Free Energy 0.211190 Eh
Sum of electronic and zero-point Energies -1385.559839 Eh
Sum of electronic and thermal Energies -1385.541474 Eh
Sum of electronic and thermal Enthalpies -1385.540530 Eh
Sum of electronic and thermal Free Energies -1385.607432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1900 4.3572 -2.0322 8.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7803 -107.9168 -121.3094 -2.0397 9.8042 1.7671

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