GENERAL INFO

Title: 000228633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N5O2
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: -929.844149293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7278 -1.0647 1.2192 5.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5929 -117.0022 -124.1153 1.5174 -0.5008 -2.6245

JOB |

Energies

Energy Value Units
SCF Done: -929.844079189 Eh
Zero-point correction 0.320728 Eh
Thermal correction to Energy 0.339480 Eh
Thermal correction to Enthalpy 0.340424 Eh
Thermal correction to Gibbs Free Energy 0.272681 Eh
Sum of electronic and zero-point Energies -929.523351 Eh
Sum of electronic and thermal Energies -929.504599 Eh
Sum of electronic and thermal Enthalpies -929.503655 Eh
Sum of electronic and thermal Free Energies -929.571399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6776 -1.7879 -0.0442 5.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1515 -124.1712 -116.1399 -0.8287 0.5506 2.3297

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