GENERAL INFO

Title: 000036383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 N 3 O 5
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: -1007.68863548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6686 -4.8206 -1.9766 7.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2907 -150.6761 -119.9200 4.3056 13.2147 6.8599

JOB |

Energies

Energy Value Units
SCF Done: -1007.68864497 Eh
Zero-point correction 0.312412 Eh
Thermal correction to Energy 0.333955 Eh
Thermal correction to Enthalpy 0.334899 Eh
Thermal correction to Gibbs Free Energy 0.259440 Eh
Sum of electronic and zero-point Energies -1007.376233 Eh
Sum of electronic and thermal Energies -1007.354690 Eh
Sum of electronic and thermal Enthalpies -1007.353746 Eh
Sum of electronic and thermal Free Energies -1007.429205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5261 -4.8523 -2.2788 7.6991

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4417 -151.5195 -119.7447 2.6182 13.6398 4.6875

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