GENERAL INFO

Title: 000279444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20ClN5O6
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: -1957.33087932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0717 11.3995 0.0437 14.5687

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.9496 -214.2375 -191.6214 -47.2306 -29.4475 1.1324

JOB |

Energies

Energy Value Units
SCF Done: -1957.33086573 Eh
Zero-point correction 0.387906 Eh
Thermal correction to Energy 0.416606 Eh
Thermal correction to Enthalpy 0.417550 Eh
Thermal correction to Gibbs Free Energy 0.323514 Eh
Sum of electronic and zero-point Energies -1956.942960 Eh
Sum of electronic and thermal Energies -1956.914260 Eh
Sum of electronic and thermal Enthalpies -1956.913316 Eh
Sum of electronic and thermal Free Energies -1957.007352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3703 12.5458 -0.7132 14.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.9636 -228.4485 -185.8850 -49.6165 -28.2503 0.3769

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