GENERAL INFO

Title: 000158977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 1 N 5 O 6
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: -1916.68134930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5666 1.2614 -0.0286 13.6251

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.3973 -178.8897 -193.7727 2.2354 -28.2236 10.6054

JOB |

Energies

Energy Value Units
SCF Done: -1916.68129567 Eh
Zero-point correction 0.333421 Eh
Thermal correction to Energy 0.361706 Eh
Thermal correction to Enthalpy 0.362650 Eh
Thermal correction to Gibbs Free Energy 0.270283 Eh
Sum of electronic and zero-point Energies -1916.347874 Eh
Sum of electronic and thermal Energies -1916.319590 Eh
Sum of electronic and thermal Enthalpies -1916.318646 Eh
Sum of electronic and thermal Free Energies -1916.411013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.5797 0.5697 -0.9582 13.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.9780 -180.8848 -191.9014 -23.6286 -17.4353 -12.0209

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