GENERAL INFO

Title: 000275942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20N8O5
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: -1433.98920268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0307 2.1053 -5.9225 6.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5294 -172.0890 -168.6192 11.2443 -7.8767 -7.1301

JOB |

Energies

Energy Value Units
SCF Done: -1433.98913078 Eh
Zero-point correction 0.372954 Eh
Thermal correction to Energy 0.401138 Eh
Thermal correction to Enthalpy 0.402082 Eh
Thermal correction to Gibbs Free Energy 0.311643 Eh
Sum of electronic and zero-point Energies -1433.616177 Eh
Sum of electronic and thermal Energies -1433.587993 Eh
Sum of electronic and thermal Enthalpies -1433.587049 Eh
Sum of electronic and thermal Free Energies -1433.677488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4814 2.3302 -5.6608 6.6054

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6500 -165.7735 -170.0009 16.9320 -5.8157 -8.4465

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