GENERAL INFO

Title: 000263467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O4
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: -816.139944879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9622 1.7400 -0.1960 6.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9048 -89.7327 -99.5168 -4.5544 -1.1262 -1.3388

JOB |

Energies

Energy Value Units
SCF Done: -816.139956705 Eh
Zero-point correction 0.248514 Eh
Thermal correction to Energy 0.264788 Eh
Thermal correction to Enthalpy 0.265732 Eh
Thermal correction to Gibbs Free Energy 0.202460 Eh
Sum of electronic and zero-point Energies -815.891443 Eh
Sum of electronic and thermal Energies -815.875169 Eh
Sum of electronic and thermal Enthalpies -815.874225 Eh
Sum of electronic and thermal Free Energies -815.937497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8125 1.9473 -1.0173 6.2138

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8194 -92.3814 -96.2063 -4.3147 -0.0539 -4.7429

Report data Creative Commons License
This HTML file Creative Commons License