GENERAL INFO

Title: 000096805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63998
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: -856.585388523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6349 -1.4195 1.3723 2.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4420 -93.0317 -102.4553 2.4957 12.9214 -8.6811

JOB |

Energies

Energy Value Units
SCF Done: -856.585345129 Eh
Zero-point correction 0.296328 Eh
Thermal correction to Energy 0.316483 Eh
Thermal correction to Enthalpy 0.317427 Eh
Thermal correction to Gibbs Free Energy 0.244553 Eh
Sum of electronic and zero-point Energies -856.289017 Eh
Sum of electronic and thermal Energies -856.268862 Eh
Sum of electronic and thermal Enthalpies -856.267918 Eh
Sum of electronic and thermal Free Energies -856.340793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1516 1.1323 0.8098 2.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6536 -95.7888 -104.3299 -14.3047 -11.0465 -2.3128

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