GENERAL INFO

Title: 000265624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166472
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N5O3
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: -1079.92997675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9328 7.9645 3.7818 8.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1148 -122.1214 -134.5318 9.6640 4.6029 7.4737

JOB |

Energies

Energy Value Units
SCF Done: -1079.93003060 Eh
Zero-point correction 0.310054 Eh
Thermal correction to Energy 0.331604 Eh
Thermal correction to Enthalpy 0.332548 Eh
Thermal correction to Gibbs Free Energy 0.258404 Eh
Sum of electronic and zero-point Energies -1079.619977 Eh
Sum of electronic and thermal Energies -1079.598427 Eh
Sum of electronic and thermal Enthalpies -1079.597483 Eh
Sum of electronic and thermal Free Energies -1079.671627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7866 8.8309 0.0127 8.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4273 -117.3494 -138.0362 -10.7846 -0.1930 -0.0073

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