GENERAL INFO

Title: 000269349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N4O2
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: -875.749624288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1360 -4.1578 -2.6468 4.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2369 -102.9382 -111.7483 9.1927 6.2349 5.9993

JOB |

Energies

Energy Value Units
SCF Done: -875.749435088 Eh
Zero-point correction 0.324873 Eh
Thermal correction to Energy 0.343858 Eh
Thermal correction to Enthalpy 0.344802 Eh
Thermal correction to Gibbs Free Energy 0.276310 Eh
Sum of electronic and zero-point Energies -875.424562 Eh
Sum of electronic and thermal Energies -875.405577 Eh
Sum of electronic and thermal Enthalpies -875.404633 Eh
Sum of electronic and thermal Free Energies -875.473125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2555 -4.9241 0.0244 4.9308

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3809 -101.9777 -114.6238 12.4337 0.1860 0.0494

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