GENERAL INFO

Title: 000253060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19N3O2
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: -668.122249735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3878 2.9157 -1.5849 3.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2591 -90.4784 -84.5755 9.0588 -3.6065 2.1446

JOB |

Energies

Energy Value Units
SCF Done: -668.122190949 Eh
Zero-point correction 0.277365 Eh
Thermal correction to Energy 0.294627 Eh
Thermal correction to Enthalpy 0.295571 Eh
Thermal correction to Gibbs Free Energy 0.232446 Eh
Sum of electronic and zero-point Energies -667.844826 Eh
Sum of electronic and thermal Energies -667.827564 Eh
Sum of electronic and thermal Enthalpies -667.826620 Eh
Sum of electronic and thermal Free Energies -667.889745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3301 3.0054 1.4222 3.3412

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9673 -88.7710 -86.4793 7.7718 5.1996 -3.6193

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