GENERAL INFO

Title: 000236515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O5
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: -1006.56268111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2825 0.6083 -1.2220 5.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5835 -110.1165 -118.8045 -2.9432 -1.0598 8.2851

JOB |

Energies

Energy Value Units
SCF Done: -1006.56264275 Eh
Zero-point correction 0.289480 Eh
Thermal correction to Energy 0.311482 Eh
Thermal correction to Enthalpy 0.312426 Eh
Thermal correction to Gibbs Free Energy 0.236606 Eh
Sum of electronic and zero-point Energies -1006.273163 Eh
Sum of electronic and thermal Energies -1006.251161 Eh
Sum of electronic and thermal Enthalpies -1006.250217 Eh
Sum of electronic and thermal Free Energies -1006.326037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1356 0.7289 1.6908 5.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8835 -107.2760 -121.5526 2.2242 -1.9006 -5.5280

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