GENERAL INFO

Title: 000272497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O6
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: -1328.33161484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0221 -0.1040 11.1987 11.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7927 -147.6521 -186.0263 52.1630 0.4387 0.2565

JOB |

Energies

Energy Value Units
SCF Done: -1328.33159223 Eh
Zero-point correction 0.360509 Eh
Thermal correction to Energy 0.386892 Eh
Thermal correction to Enthalpy 0.387836 Eh
Thermal correction to Gibbs Free Energy 0.298118 Eh
Sum of electronic and zero-point Energies -1327.971084 Eh
Sum of electronic and thermal Energies -1327.944700 Eh
Sum of electronic and thermal Enthalpies -1327.943756 Eh
Sum of electronic and thermal Free Energies -1328.033474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0174 -11.1990 0.0244 11.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4199 -181.4466 -160.0225 0.0778 47.5484 -0.0112

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