GENERAL INFO

Title: 000115359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 4 O 3
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: -950.901370464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9175 3.2313 -0.5099 5.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5753 -121.4117 -117.7176 1.1970 -4.3379 -3.4848

JOB |

Energies

Energy Value Units
SCF Done: -950.901367042 Eh
Zero-point correction 0.327022 Eh
Thermal correction to Energy 0.347932 Eh
Thermal correction to Enthalpy 0.348876 Eh
Thermal correction to Gibbs Free Energy 0.275350 Eh
Sum of electronic and zero-point Energies -950.574345 Eh
Sum of electronic and thermal Energies -950.553435 Eh
Sum of electronic and thermal Enthalpies -950.552491 Eh
Sum of electronic and thermal Free Energies -950.626017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8890 -3.2682 0.4917 5.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8333 -121.2486 -117.7624 -2.0555 4.3889 -3.5405

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