GENERAL INFO

Title: 000193304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 O 6
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: -1044.92509603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3698 -1.6465 1.1762 4.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8818 -111.0738 -125.6321 3.1346 -1.3910 7.4312

JOB |

Energies

Energy Value Units
SCF Done: -1044.92511962 Eh
Zero-point correction 0.309538 Eh
Thermal correction to Energy 0.332507 Eh
Thermal correction to Enthalpy 0.333451 Eh
Thermal correction to Gibbs Free Energy 0.253229 Eh
Sum of electronic and zero-point Energies -1044.615582 Eh
Sum of electronic and thermal Energies -1044.592613 Eh
Sum of electronic and thermal Enthalpies -1044.591669 Eh
Sum of electronic and thermal Free Energies -1044.671891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4819 0.6800 -1.6252 4.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8727 -109.5163 -126.2087 -1.5222 1.8756 6.8370

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