GENERAL INFO

Title: 000264589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O3
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: -779.054690518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0381 1.9675 0.0530 5.4089

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5917 -107.6667 -92.4563 -1.9406 0.1843 1.4855

JOB |

Energies

Energy Value Units
SCF Done: -779.054703626 Eh
Zero-point correction 0.252941 Eh
Thermal correction to Energy 0.267400 Eh
Thermal correction to Enthalpy 0.268344 Eh
Thermal correction to Gibbs Free Energy 0.210994 Eh
Sum of electronic and zero-point Energies -778.801763 Eh
Sum of electronic and thermal Energies -778.787304 Eh
Sum of electronic and thermal Enthalpies -778.786359 Eh
Sum of electronic and thermal Free Energies -778.843709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9470 -2.1845 -0.1000 5.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3157 -107.2228 -92.8490 1.9975 -0.7351 2.7493

Report data Creative Commons License
This HTML file Creative Commons License