GENERAL INFO

Title: 000287303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N6O6
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: -1439.10086140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6830 -2.3027 -2.2643 3.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6478 -166.5678 -167.4342 -10.8540 -7.8320 -3.4831

JOB |

Energies

Energy Value Units
SCF Done: -1439.10084134 Eh
Zero-point correction 0.396183 Eh
Thermal correction to Energy 0.423776 Eh
Thermal correction to Enthalpy 0.424721 Eh
Thermal correction to Gibbs Free Energy 0.335117 Eh
Sum of electronic and zero-point Energies -1438.704658 Eh
Sum of electronic and thermal Energies -1438.677065 Eh
Sum of electronic and thermal Enthalpies -1438.676121 Eh
Sum of electronic and thermal Free Energies -1438.765724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2719 -2.3361 -1.6247 3.6412

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6492 -152.1508 -172.9244 8.6831 -6.9375 0.9735

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