GENERAL INFO

Title: 000214268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N5O
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: -855.841997987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3920 4.9528 3.0213 6.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4489 -117.9664 -117.5617 21.8771 8.3694 -7.7257

JOB |

Energies

Energy Value Units
SCF Done: -855.841932410 Eh
Zero-point correction 0.333343 Eh
Thermal correction to Energy 0.354000 Eh
Thermal correction to Enthalpy 0.354944 Eh
Thermal correction to Gibbs Free Energy 0.283025 Eh
Sum of electronic and zero-point Energies -855.508590 Eh
Sum of electronic and thermal Energies -855.487932 Eh
Sum of electronic and thermal Enthalpies -855.486988 Eh
Sum of electronic and thermal Free Energies -855.558907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0333 -5.7342 -1.7549 6.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3202 -125.4057 -113.8488 -22.8009 -2.9535 -6.5178

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