GENERAL INFO

Title: 000263943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19N3O4
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: -932.567183225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7282 5.4300 -0.1967 9.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4970 -110.3064 -115.8634 -20.5412 0.7838 -0.1239

JOB |

Energies

Energy Value Units
SCF Done: -932.567184142 Eh
Zero-point correction 0.307192 Eh
Thermal correction to Energy 0.327169 Eh
Thermal correction to Enthalpy 0.328113 Eh
Thermal correction to Gibbs Free Energy 0.255068 Eh
Sum of electronic and zero-point Energies -932.259992 Eh
Sum of electronic and thermal Energies -932.240016 Eh
Sum of electronic and thermal Enthalpies -932.239071 Eh
Sum of electronic and thermal Free Energies -932.312116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7530 5.3980 -0.0300 9.4472

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7777 -110.0120 -115.8649 -21.7115 0.0835 -0.0462

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