GENERAL INFO

Title: 000003748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1747
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: -589.434363874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0817 3.8980 -0.6943 5.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0612 -75.7656 -78.0671 8.8894 -1.5266 7.0262

JOB |

Energies

Energy Value Units
SCF Done: -589.434364711 Eh
Zero-point correction 0.211597 Eh
Thermal correction to Energy 0.224792 Eh
Thermal correction to Enthalpy 0.225736 Eh
Thermal correction to Gibbs Free Energy 0.170587 Eh
Sum of electronic and zero-point Energies -589.222768 Eh
Sum of electronic and thermal Energies -589.209573 Eh
Sum of electronic and thermal Enthalpies -589.208629 Eh
Sum of electronic and thermal Free Energies -589.263778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0782 -3.6121 1.6281 5.0173

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2891 -72.3702 -81.7016 -7.2344 3.3941 5.7736

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