GENERAL INFO

Title: 000276746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClN7O3
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: -1647.36535307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3098 -8.0025 6.6927 12.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.4684 -166.2318 -158.7345 -29.9088 25.5781 7.4049

JOB |

Energies

Energy Value Units
SCF Done: -1647.36540143 Eh
Zero-point correction 0.289617 Eh
Thermal correction to Energy 0.312858 Eh
Thermal correction to Enthalpy 0.313802 Eh
Thermal correction to Gibbs Free Energy 0.231693 Eh
Sum of electronic and zero-point Energies -1647.075785 Eh
Sum of electronic and thermal Energies -1647.052543 Eh
Sum of electronic and thermal Enthalpies -1647.051599 Eh
Sum of electronic and thermal Free Energies -1647.133709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7318 -10.6704 1.7623 12.7389

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.1956 -171.7305 -155.3114 48.1332 -2.0690 1.8502

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