GENERAL INFO

Title: 000070910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46696
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: -856.594303076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6284 -0.3286 -0.0074 0.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6590 -99.9934 -108.0774 0.6134 27.1656 1.3526

JOB |

Energies

Energy Value Units
SCF Done: -856.594333171 Eh
Zero-point correction 0.296234 Eh
Thermal correction to Energy 0.316417 Eh
Thermal correction to Enthalpy 0.317361 Eh
Thermal correction to Gibbs Free Energy 0.243272 Eh
Sum of electronic and zero-point Energies -856.298099 Eh
Sum of electronic and thermal Energies -856.277916 Eh
Sum of electronic and thermal Enthalpies -856.276972 Eh
Sum of electronic and thermal Free Energies -856.351061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6307 0.0241 0.3239 0.7094

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4049 -108.1443 -100.0750 27.0604 -0.9574 1.6583

Report data Creative Commons License
This HTML file Creative Commons License