GENERAL INFO

Title: 000176053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 Cl 1 N 4 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: -1328.22369764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8555 -0.7611 1.0110 2.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7278 -130.5342 -122.0543 13.6451 -3.0041 -6.3146

JOB |

Energies

Energy Value Units
SCF Done: -1328.22362051 Eh
Zero-point correction 0.197388 Eh
Thermal correction to Energy 0.213665 Eh
Thermal correction to Enthalpy 0.214610 Eh
Thermal correction to Gibbs Free Energy 0.151197 Eh
Sum of electronic and zero-point Energies -1328.026232 Eh
Sum of electronic and thermal Energies -1328.009955 Eh
Sum of electronic and thermal Enthalpies -1328.009011 Eh
Sum of electronic and thermal Free Energies -1328.072423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4706 -1.2998 -1.0928 2.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9519 -120.5863 -122.3495 -15.8905 -0.3989 8.0773

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