GENERAL INFO

Title: 000211621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O2
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: -741.891186281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9697 1.7071 1.3123 2.9182

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8228 -93.9606 -96.9604 -3.7587 -10.9812 0.2899

JOB |

Energies

Energy Value Units
SCF Done: -741.891230802 Eh
Zero-point correction 0.252162 Eh
Thermal correction to Energy 0.267579 Eh
Thermal correction to Enthalpy 0.268523 Eh
Thermal correction to Gibbs Free Energy 0.208728 Eh
Sum of electronic and zero-point Energies -741.639069 Eh
Sum of electronic and thermal Energies -741.623652 Eh
Sum of electronic and thermal Enthalpies -741.622708 Eh
Sum of electronic and thermal Free Energies -741.682503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2476 -0.3356 1.8303 2.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7547 -95.9386 -92.5965 1.5571 13.6545 -2.1675

Report data Creative Commons License
This HTML file Creative Commons License