GENERAL INFO

Title: 000215935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8ClN3O3
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: -1310.85581658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3101 -0.2899 -0.0021 3.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8452 -113.4157 -117.0989 2.6746 -0.1934 1.0545

JOB |

Energies

Energy Value Units
SCF Done: -1310.85581550 Eh
Zero-point correction 0.184461 Eh
Thermal correction to Energy 0.200384 Eh
Thermal correction to Enthalpy 0.201328 Eh
Thermal correction to Gibbs Free Energy 0.138208 Eh
Sum of electronic and zero-point Energies -1310.671354 Eh
Sum of electronic and thermal Energies -1310.655432 Eh
Sum of electronic and thermal Enthalpies -1310.654488 Eh
Sum of electronic and thermal Free Energies -1310.717607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3123 -0.2628 -0.0223 3.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4699 -113.5992 -116.9839 -2.7763 0.3123 -1.1969

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