GENERAL INFO

Title: 000259429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O3
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: -949.558915472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0363 -0.7781 0.2614 7.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8745 -124.0910 -117.2329 -23.9151 1.8059 1.0057

JOB |

Energies

Energy Value Units
SCF Done: -949.558837693 Eh
Zero-point correction 0.305913 Eh
Thermal correction to Energy 0.324972 Eh
Thermal correction to Enthalpy 0.325916 Eh
Thermal correction to Gibbs Free Energy 0.253205 Eh
Sum of electronic and zero-point Energies -949.252925 Eh
Sum of electronic and thermal Energies -949.233865 Eh
Sum of electronic and thermal Enthalpies -949.232921 Eh
Sum of electronic and thermal Free Energies -949.305632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9988 -1.0343 0.3693 7.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0954 -122.0839 -117.4425 -22.5257 3.9316 1.3753

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