GENERAL INFO

Title: 000193006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 1
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: -628.749477666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2148 -6.4320 0.0088 6.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4832 -90.1902 -85.2160 12.4628 -0.0240 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -628.749454161 Eh
Zero-point correction 0.243863 Eh
Thermal correction to Energy 0.256596 Eh
Thermal correction to Enthalpy 0.257540 Eh
Thermal correction to Gibbs Free Energy 0.204209 Eh
Sum of electronic and zero-point Energies -628.505592 Eh
Sum of electronic and thermal Energies -628.492858 Eh
Sum of electronic and thermal Enthalpies -628.491914 Eh
Sum of electronic and thermal Free Energies -628.545245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1006 -6.4348 0.0009 6.4356

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0673 -91.1545 -85.2157 12.5317 -0.0021 0.0009

Report data Creative Commons License
This HTML file Creative Commons License