GENERAL INFO

Title: 000020979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 6 O 1
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: -909.992526395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1507 1.6977 3.0235 6.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2514 -119.6282 -116.2591 10.4188 18.5163 4.6032

JOB |

Energies

Energy Value Units
SCF Done: -909.992468296 Eh
Zero-point correction 0.328865 Eh
Thermal correction to Energy 0.349351 Eh
Thermal correction to Enthalpy 0.350295 Eh
Thermal correction to Gibbs Free Energy 0.277905 Eh
Sum of electronic and zero-point Energies -909.663603 Eh
Sum of electronic and thermal Energies -909.643118 Eh
Sum of electronic and thermal Enthalpies -909.642173 Eh
Sum of electronic and thermal Free Energies -909.714563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1177 3.4191 0.8182 6.2089

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2579 -113.9726 -122.2688 20.2903 3.7559 2.0709

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