GENERAL INFO

Title: 000270202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N6O5
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: -1362.82772082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6316 -0.7600 -4.2879 4.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8520 -154.8134 -171.3363 16.4999 -15.9243 6.3210

JOB |

Energies

Energy Value Units
SCF Done: -1362.82778290 Eh
Zero-point correction 0.370021 Eh
Thermal correction to Energy 0.397358 Eh
Thermal correction to Enthalpy 0.398302 Eh
Thermal correction to Gibbs Free Energy 0.306803 Eh
Sum of electronic and zero-point Energies -1362.457762 Eh
Sum of electronic and thermal Energies -1362.430425 Eh
Sum of electronic and thermal Enthalpies -1362.429481 Eh
Sum of electronic and thermal Free Energies -1362.520980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6098 1.2702 -4.1739 4.6504

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4779 -153.6154 -172.8620 14.5555 17.1777 -3.7789

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