GENERAL INFO

Title: 000004213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1450
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: -965.192778261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2106 -2.3777 -0.6081 2.4632

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7291 -119.6801 -100.8180 -2.3208 7.1476 -2.0414

JOB |

Energies

Energy Value Units
SCF Done: -965.192769356 Eh
Zero-point correction 0.232858 Eh
Thermal correction to Energy 0.250312 Eh
Thermal correction to Enthalpy 0.251256 Eh
Thermal correction to Gibbs Free Energy 0.186846 Eh
Sum of electronic and zero-point Energies -964.959911 Eh
Sum of electronic and thermal Energies -964.942458 Eh
Sum of electronic and thermal Enthalpies -964.941513 Eh
Sum of electronic and thermal Free Energies -965.005923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2771 -2.3605 0.6473 2.4633

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1350 -119.6679 -101.4663 0.6907 6.5185 2.0387

Report data Creative Commons License
This HTML file Creative Commons License