GENERAL INFO

Title: 000289192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183591
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: -1006.58715767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3250 -1.8948 -2.1204 3.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2267 -115.2352 -111.6656 1.5021 0.5225 -3.9690

JOB |

Energies

Energy Value Units
SCF Done: -1006.58704860 Eh
Zero-point correction 0.293416 Eh
Thermal correction to Energy 0.312546 Eh
Thermal correction to Enthalpy 0.313490 Eh
Thermal correction to Gibbs Free Energy 0.243459 Eh
Sum of electronic and zero-point Energies -1006.293633 Eh
Sum of electronic and thermal Energies -1006.274502 Eh
Sum of electronic and thermal Enthalpies -1006.273558 Eh
Sum of electronic and thermal Free Energies -1006.343590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3135 -2.7479 -0.7633 3.6723

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0506 -115.1102 -112.2575 -1.5510 0.9728 -4.3334

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