GENERAL INFO

Title: 000129439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 19 N 3 O 4
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: -856.594838236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1934 -1.3230 0.1545 3.4600

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2306 -94.6011 -104.0814 0.3539 -12.4886 -1.8253

JOB |

Energies

Energy Value Units
SCF Done: -856.594786264 Eh
Zero-point correction 0.295874 Eh
Thermal correction to Energy 0.316083 Eh
Thermal correction to Enthalpy 0.317027 Eh
Thermal correction to Gibbs Free Energy 0.245471 Eh
Sum of electronic and zero-point Energies -856.298912 Eh
Sum of electronic and thermal Energies -856.278704 Eh
Sum of electronic and thermal Enthalpies -856.277759 Eh
Sum of electronic and thermal Free Energies -856.349316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8646 -1.5428 1.1767 3.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8575 -101.3248 -97.1910 -8.5801 -9.1787 -5.9689

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