GENERAL INFO

Title: 000267098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18N4O2
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: -874.530282571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0489 3.9327 3.3264 5.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1277 -101.2176 -108.7288 -8.4731 -6.5193 5.4824

JOB |

Energies

Energy Value Units
SCF Done: -874.530183841 Eh
Zero-point correction 0.301162 Eh
Thermal correction to Energy 0.318942 Eh
Thermal correction to Enthalpy 0.319886 Eh
Thermal correction to Gibbs Free Energy 0.255840 Eh
Sum of electronic and zero-point Energies -874.229022 Eh
Sum of electronic and thermal Energies -874.211242 Eh
Sum of electronic and thermal Enthalpies -874.210297 Eh
Sum of electronic and thermal Free Energies -874.274344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4444 -5.1255 0.2565 5.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2951 -100.0416 -111.1596 -12.0818 -0.3459 0.4621

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