GENERAL INFO

Title: 000238743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145251
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O
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: -798.194571695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6874 -0.0359 -0.0324 1.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0863 -88.2134 -112.4403 2.0424 -0.4474 -0.5681

JOB |

Energies

Energy Value Units
SCF Done: -798.194565131 Eh
Zero-point correction 0.274318 Eh
Thermal correction to Energy 0.290972 Eh
Thermal correction to Enthalpy 0.291916 Eh
Thermal correction to Gibbs Free Energy 0.228946 Eh
Sum of electronic and zero-point Energies -797.920247 Eh
Sum of electronic and thermal Energies -797.903593 Eh
Sum of electronic and thermal Enthalpies -797.902649 Eh
Sum of electronic and thermal Free Energies -797.965619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6878 -0.0264 -0.0112 1.6880

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3216 -88.1817 -112.4622 2.1102 0.1039 0.1221

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