GENERAL INFO

Title: 000104762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 6
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: -965.177720267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5530 -0.0263 0.8628 10.5883

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5414 -112.5488 -104.8122 33.5660 2.4327 -2.4339

JOB |

Energies

Energy Value Units
SCF Done: -965.177707234 Eh
Zero-point correction 0.233765 Eh
Thermal correction to Energy 0.251210 Eh
Thermal correction to Enthalpy 0.252155 Eh
Thermal correction to Gibbs Free Energy 0.186708 Eh
Sum of electronic and zero-point Energies -964.943943 Eh
Sum of electronic and thermal Energies -964.926497 Eh
Sum of electronic and thermal Enthalpies -964.925553 Eh
Sum of electronic and thermal Free Energies -964.991000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5351 0.4425 0.9621 10.5882

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1669 -109.6913 -104.7495 33.7633 1.7936 -1.9422

Report data Creative Commons License
This HTML file Creative Commons License