GENERAL INFO

Title: 000285549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179204
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: -741.891402786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6345 0.2468 0.6852 1.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0567 -88.1423 -94.4259 3.8662 -7.3188 2.0611

JOB |

Energies

Energy Value Units
SCF Done: -741.891404233 Eh
Zero-point correction 0.251353 Eh
Thermal correction to Energy 0.266992 Eh
Thermal correction to Enthalpy 0.267936 Eh
Thermal correction to Gibbs Free Energy 0.207401 Eh
Sum of electronic and zero-point Energies -741.640051 Eh
Sum of electronic and thermal Energies -741.624413 Eh
Sum of electronic and thermal Enthalpies -741.623468 Eh
Sum of electronic and thermal Free Energies -741.684003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6415 0.2715 -0.6585 1.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1169 -88.3637 -94.7039 -4.3595 -7.2706 -2.2035

Report data Creative Commons License
This HTML file Creative Commons License