GENERAL INFO

Title: 000225539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134567
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: -1362.82801863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 0.0174 12.1388 12.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3388 -129.1832 -155.6002 8.3541 -0.0293 -0.0513

JOB |

Energies

Energy Value Units
SCF Done: -1362.82797913 Eh
Zero-point correction 0.369620 Eh
Thermal correction to Energy 0.397623 Eh
Thermal correction to Enthalpy 0.398567 Eh
Thermal correction to Gibbs Free Energy 0.306228 Eh
Sum of electronic and zero-point Energies -1362.458359 Eh
Sum of electronic and thermal Energies -1362.430356 Eh
Sum of electronic and thermal Enthalpies -1362.429412 Eh
Sum of electronic and thermal Free Energies -1362.521751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -0.0014 12.1378 12.1378

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8699 -127.6601 -155.5754 5.1275 -0.0053 -0.0039

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