GENERAL INFO

Title: 000245928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN4O3
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: -1328.13692919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4135 0.4689 1.2526 1.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9905 -123.2419 -118.6724 -1.4065 -2.6319 -0.8840

JOB |

Energies

Energy Value Units
SCF Done: -1328.13691202 Eh
Zero-point correction 0.193779 Eh
Thermal correction to Energy 0.210974 Eh
Thermal correction to Enthalpy 0.211918 Eh
Thermal correction to Gibbs Free Energy 0.145403 Eh
Sum of electronic and zero-point Energies -1327.943133 Eh
Sum of electronic and thermal Energies -1327.925938 Eh
Sum of electronic and thermal Enthalpies -1327.924994 Eh
Sum of electronic and thermal Free Energies -1327.991509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5091 -1.2957 -0.1549 1.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7236 -119.9225 -121.5324 3.7928 -0.0492 2.4831

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