GENERAL INFO

Title: 000061637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 N 4 O 5
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: -1710.21358715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9581 1.7414 0.9064 2.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.0570 -158.9220 -167.5723 -7.9392 -6.8748 -6.7403

JOB |

Energies

Energy Value Units
SCF Done: -1710.21354071 Eh
Zero-point correction 0.299028 Eh
Thermal correction to Energy 0.324864 Eh
Thermal correction to Enthalpy 0.325808 Eh
Thermal correction to Gibbs Free Energy 0.239958 Eh
Sum of electronic and zero-point Energies -1709.914513 Eh
Sum of electronic and thermal Energies -1709.888677 Eh
Sum of electronic and thermal Enthalpies -1709.887732 Eh
Sum of electronic and thermal Free Energies -1709.973583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6318 -2.0036 -0.5991 2.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5080 -158.9941 -164.0549 11.3671 7.0997 -6.6737

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