GENERAL INFO

Title: 000268861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N4O8
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: -1439.56200176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9464 -9.3015 -6.1950 14.9608

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.6774 -161.5531 -156.3159 -51.0030 -11.7959 -14.6992

JOB |

Energies

Energy Value Units
SCF Done: -1439.56199210 Eh
Zero-point correction 0.341315 Eh
Thermal correction to Energy 0.368781 Eh
Thermal correction to Enthalpy 0.369725 Eh
Thermal correction to Gibbs Free Energy 0.277988 Eh
Sum of electronic and zero-point Energies -1439.220677 Eh
Sum of electronic and thermal Energies -1439.193211 Eh
Sum of electronic and thermal Enthalpies -1439.192267 Eh
Sum of electronic and thermal Free Energies -1439.284004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5035 3.2885 -1.6368 14.9614

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6610 -137.6023 -161.2820 -33.0103 25.4039 14.8861

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