GENERAL INFO

Title: 000277981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N6O6
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: -1436.60233004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2699 -4.9041 2.8792 5.8269

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.9627 -173.4370 -176.8445 19.7915 -1.0939 11.3010

JOB |

Energies

Energy Value Units
SCF Done: -1436.60229167 Eh
Zero-point correction 0.352767 Eh
Thermal correction to Energy 0.378102 Eh
Thermal correction to Enthalpy 0.379046 Eh
Thermal correction to Gibbs Free Energy 0.293060 Eh
Sum of electronic and zero-point Energies -1436.249525 Eh
Sum of electronic and thermal Energies -1436.224190 Eh
Sum of electronic and thermal Enthalpies -1436.223246 Eh
Sum of electronic and thermal Free Energies -1436.309232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3979 -5.6477 -0.3027 5.8260

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.7460 -182.5376 -167.0129 17.0254 13.3284 5.1671

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