GENERAL INFO

Title: 000215750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O
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: -666.726221802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3021 -0.2882 -1.1499 2.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1689 -88.7990 -86.7228 -7.7472 -11.5274 4.7188

JOB |

Energies

Energy Value Units
SCF Done: -666.726222136 Eh
Zero-point correction 0.246713 Eh
Thermal correction to Energy 0.261101 Eh
Thermal correction to Enthalpy 0.262045 Eh
Thermal correction to Gibbs Free Energy 0.204100 Eh
Sum of electronic and zero-point Energies -666.479509 Eh
Sum of electronic and thermal Energies -666.465121 Eh
Sum of electronic and thermal Enthalpies -666.464177 Eh
Sum of electronic and thermal Free Energies -666.522122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1083 1.4000 0.5471 2.5893

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7143 -86.8472 -92.5989 13.4584 0.6565 -0.5509

Report data Creative Commons License
This HTML file Creative Commons License