GENERAL INFO

Title: 000132753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 1 N 3 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: -1274.04008498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3825 -5.0502 -0.1718 5.5867

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1595 -85.7279 -114.8625 11.3704 1.4460 0.9463

JOB |

Energies

Energy Value Units
SCF Done: -1274.04007375 Eh
Zero-point correction 0.200555 Eh
Thermal correction to Energy 0.217401 Eh
Thermal correction to Enthalpy 0.218345 Eh
Thermal correction to Gibbs Free Energy 0.153459 Eh
Sum of electronic and zero-point Energies -1273.839519 Eh
Sum of electronic and thermal Energies -1273.822673 Eh
Sum of electronic and thermal Enthalpies -1273.821729 Eh
Sum of electronic and thermal Free Energies -1273.886615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5270 5.3741 -0.0132 5.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6566 -81.4728 -114.8136 3.3032 -0.0327 0.0662

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