GENERAL INFO

Title: 000239630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N7O3
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: -1266.58306553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7574 -0.2780 1.2112 5.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9188 -160.4151 -142.8574 2.1542 32.1469 -1.1884

JOB |

Energies

Energy Value Units
SCF Done: -1266.58305228 Eh
Zero-point correction 0.354079 Eh
Thermal correction to Energy 0.379368 Eh
Thermal correction to Enthalpy 0.380312 Eh
Thermal correction to Gibbs Free Energy 0.296637 Eh
Sum of electronic and zero-point Energies -1266.228973 Eh
Sum of electronic and thermal Energies -1266.203684 Eh
Sum of electronic and thermal Enthalpies -1266.202740 Eh
Sum of electronic and thermal Free Energies -1266.286415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8186 0.9140 0.0292 5.8900

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2075 -146.0664 -160.2749 34.9670 0.3651 0.1267

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