GENERAL INFO

Title: 000254844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O4
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: -1078.87708483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2235 -0.1913 -0.4279 5.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7786 -123.0727 -135.3640 14.9932 2.7669 8.0050

JOB |

Energies

Energy Value Units
SCF Done: -1078.87700949 Eh
Zero-point correction 0.304740 Eh
Thermal correction to Energy 0.324400 Eh
Thermal correction to Enthalpy 0.325344 Eh
Thermal correction to Gibbs Free Energy 0.256359 Eh
Sum of electronic and zero-point Energies -1078.572270 Eh
Sum of electronic and thermal Energies -1078.552610 Eh
Sum of electronic and thermal Enthalpies -1078.551666 Eh
Sum of electronic and thermal Free Energies -1078.620651 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2346 0.2644 -0.1804 5.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3804 -122.0881 -136.3983 14.8537 -2.9930 -7.5373

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