GENERAL INFO

Title: 000164891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 5
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: -929.243064486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9502 -5.6647 2.9329 7.0281

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0272 -96.6246 -107.2138 15.8954 18.3608 -4.5065

JOB |

Energies

Energy Value Units
SCF Done: -929.242998919 Eh
Zero-point correction 0.255535 Eh
Thermal correction to Energy 0.273698 Eh
Thermal correction to Enthalpy 0.274642 Eh
Thermal correction to Gibbs Free Energy 0.209291 Eh
Sum of electronic and zero-point Energies -928.987464 Eh
Sum of electronic and thermal Energies -928.969301 Eh
Sum of electronic and thermal Enthalpies -928.968357 Eh
Sum of electronic and thermal Free Energies -929.033708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3218 5.6900 3.4091 7.0277

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0190 -101.9443 -106.2108 18.7977 -16.1680 5.0805

Report data Creative Commons License
This HTML file Creative Commons License