GENERAL INFO

Title: 000268929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H20ClN5O5
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: -1996.21699720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4803 -3.5776 4.2635 5.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.1864 -206.0920 -242.0766 -32.8287 6.4377 13.0374

JOB |

Energies

Energy Value Units
SCF Done: -1996.21697987 Eh
Zero-point correction 0.397422 Eh
Thermal correction to Energy 0.428403 Eh
Thermal correction to Enthalpy 0.429347 Eh
Thermal correction to Gibbs Free Energy 0.327332 Eh
Sum of electronic and zero-point Energies -1995.819558 Eh
Sum of electronic and thermal Energies -1995.788577 Eh
Sum of electronic and thermal Enthalpies -1995.787633 Eh
Sum of electronic and thermal Free Energies -1995.889648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8178 -5.6147 -0.9912 5.7599

Quadrupole moment

XX YY ZZ XY XZ YZ
-238.9152 -244.1534 -202.9059 -23.1095 -26.1487 5.2427

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