GENERAL INFO

Title: 000126618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -589.478999405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4629 4.9783 0.0025 4.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9524 -69.8944 -80.6513 7.7645 0.0092 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -589.479000255 Eh
Zero-point correction 0.211240 Eh
Thermal correction to Energy 0.222544 Eh
Thermal correction to Enthalpy 0.223488 Eh
Thermal correction to Gibbs Free Energy 0.173332 Eh
Sum of electronic and zero-point Energies -589.267760 Eh
Sum of electronic and thermal Energies -589.256456 Eh
Sum of electronic and thermal Enthalpies -589.255512 Eh
Sum of electronic and thermal Free Energies -589.305668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4576 -4.9788 0.0025 4.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0668 -69.3000 -80.6513 7.2726 -0.0090 0.0005

Report data Creative Commons License
This HTML file Creative Commons License