GENERAL INFO

Title: 000093299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 3 O 2
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: -663.382713886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8223 -0.1619 -0.2558 0.8763

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0213 -84.6915 -84.3021 -9.6989 0.7844 -0.1233

JOB |

Energies

Energy Value Units
SCF Done: -663.382709006 Eh
Zero-point correction 0.193819 Eh
Thermal correction to Energy 0.207041 Eh
Thermal correction to Enthalpy 0.207985 Eh
Thermal correction to Gibbs Free Energy 0.152638 Eh
Sum of electronic and zero-point Energies -663.188890 Eh
Sum of electronic and thermal Energies -663.175668 Eh
Sum of electronic and thermal Enthalpies -663.174724 Eh
Sum of electronic and thermal Free Energies -663.230071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8164 -0.1736 0.2667 0.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4740 -85.0422 -84.2939 9.4986 0.8365 0.2333

Report data Creative Commons License
This HTML file Creative Commons License