GENERAL INFO

Title: 000023139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 5 O 3
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: -1615.17939524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7393 3.6758 -2.5789 11.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.3954 -161.0084 -161.2864 34.7303 -16.0988 -3.8627

JOB |

Energies

Energy Value Units
SCF Done: -1615.17939484 Eh
Zero-point correction 0.309009 Eh
Thermal correction to Energy 0.333841 Eh
Thermal correction to Enthalpy 0.334785 Eh
Thermal correction to Gibbs Free Energy 0.248806 Eh
Sum of electronic and zero-point Energies -1614.870385 Eh
Sum of electronic and thermal Energies -1614.845554 Eh
Sum of electronic and thermal Enthalpies -1614.844610 Eh
Sum of electronic and thermal Free Energies -1614.930589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6155 4.2135 -2.2473 11.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2872 -159.9309 -161.9831 32.9095 -12.4031 -3.7686

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