GENERAL INFO

Title: 000292740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O3
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: -1003.73019955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9312 -1.1386 0.8913 1.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6254 -101.9663 -125.2123 12.4926 3.5906 1.8752

JOB |

Energies

Energy Value Units
SCF Done: -1003.73026998 Eh
Zero-point correction 0.297773 Eh
Thermal correction to Energy 0.319482 Eh
Thermal correction to Enthalpy 0.320427 Eh
Thermal correction to Gibbs Free Energy 0.246677 Eh
Sum of electronic and zero-point Energies -1003.432497 Eh
Sum of electronic and thermal Energies -1003.410788 Eh
Sum of electronic and thermal Enthalpies -1003.409843 Eh
Sum of electronic and thermal Free Energies -1003.483593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9406 -1.0484 -0.9877 1.7203

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7949 -102.4656 -125.6373 -12.5636 2.1589 0.0115

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