GENERAL INFO

Title: 000267317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N5O9
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: -1647.32000730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5966 -1.5036 0.7176 2.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.8383 -172.1524 -167.0899 6.9261 -3.3794 -15.0817

JOB |

Energies

Energy Value Units
SCF Done: -1647.31995469 Eh
Zero-point correction 0.392895 Eh
Thermal correction to Energy 0.424866 Eh
Thermal correction to Enthalpy 0.425810 Eh
Thermal correction to Gibbs Free Energy 0.322979 Eh
Sum of electronic and zero-point Energies -1646.927060 Eh
Sum of electronic and thermal Energies -1646.895089 Eh
Sum of electronic and thermal Enthalpies -1646.894144 Eh
Sum of electronic and thermal Free Energies -1646.996976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8525 -1.3730 0.1132 2.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.7274 -168.8560 -174.9538 13.9984 -7.1620 -12.2831

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