GENERAL INFO

Title: 000249175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21N7O6
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: -1721.16991068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0698 9.0153 2.2061 9.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2147 -219.1713 -203.7553 -2.8648 -2.2482 -28.2256

JOB |

Energies

Energy Value Units
SCF Done: -1721.16992339 Eh
Zero-point correction 0.418349 Eh
Thermal correction to Energy 0.451180 Eh
Thermal correction to Enthalpy 0.452125 Eh
Thermal correction to Gibbs Free Energy 0.349923 Eh
Sum of electronic and zero-point Energies -1720.751574 Eh
Sum of electronic and thermal Energies -1720.718743 Eh
Sum of electronic and thermal Enthalpies -1720.717799 Eh
Sum of electronic and thermal Free Energies -1720.820000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5274 4.1400 0.7528 9.5091

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.7684 -198.3253 -195.0634 -1.8210 -24.5392 -4.5094

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