GENERAL INFO

Title: 000255763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N8O6
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: -1508.12119146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0042 3.1185 -0.0129 3.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.5910 -177.4628 -178.5303 0.0747 -5.5528 -0.0249

JOB |

Energies

Energy Value Units
SCF Done: -1508.12132690 Eh
Zero-point correction 0.357985 Eh
Thermal correction to Energy 0.385932 Eh
Thermal correction to Enthalpy 0.386876 Eh
Thermal correction to Gibbs Free Energy 0.297764 Eh
Sum of electronic and zero-point Energies -1507.763341 Eh
Sum of electronic and thermal Energies -1507.735395 Eh
Sum of electronic and thermal Enthalpies -1507.734451 Eh
Sum of electronic and thermal Free Energies -1507.823563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 3.1186 -0.0017 3.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9859 -177.0256 -182.1288 -0.0054 -8.9069 -0.0057

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