GENERAL INFO

Title: 000261460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5O3
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: -1041.75495225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8848 3.2687 -1.0423 10.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1202 -127.3726 -126.1931 68.2723 21.7959 -1.0191

JOB |

Energies

Energy Value Units
SCF Done: -1041.75494212 Eh
Zero-point correction 0.305064 Eh
Thermal correction to Energy 0.326385 Eh
Thermal correction to Enthalpy 0.327329 Eh
Thermal correction to Gibbs Free Energy 0.251508 Eh
Sum of electronic and zero-point Energies -1041.449878 Eh
Sum of electronic and thermal Energies -1041.428557 Eh
Sum of electronic and thermal Enthalpies -1041.427613 Eh
Sum of electronic and thermal Free Energies -1041.503435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7058 3.5803 1.5676 10.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8728 -121.6781 -125.3442 -65.5087 7.0779 -0.4265

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