GENERAL INFO

Title: 000040635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 3
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: -609.498592595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2195 -3.6355 -2.7078 5.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8620 -78.0630 -74.2164 -3.8210 8.8988 -4.6088

JOB |

Energies

Energy Value Units
SCF Done: -609.498574337 Eh
Zero-point correction 0.210440 Eh
Thermal correction to Energy 0.225034 Eh
Thermal correction to Enthalpy 0.225979 Eh
Thermal correction to Gibbs Free Energy 0.167412 Eh
Sum of electronic and zero-point Energies -609.288135 Eh
Sum of electronic and thermal Energies -609.273540 Eh
Sum of electronic and thermal Enthalpies -609.272596 Eh
Sum of electronic and thermal Free Energies -609.331162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5017 -4.3611 -0.4449 5.0473

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2851 -79.7856 -71.8186 2.0680 8.9391 1.2288

Report data Creative Commons License
This HTML file Creative Commons License