GENERAL INFO

Title: 000248963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O
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: -665.578068712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4372 0.0121 0.5671 0.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1606 -97.3479 -89.8213 -19.2176 8.8124 15.9463

JOB |

Energies

Energy Value Units
SCF Done: -665.577974467 Eh
Zero-point correction 0.223959 Eh
Thermal correction to Energy 0.237799 Eh
Thermal correction to Enthalpy 0.238743 Eh
Thermal correction to Gibbs Free Energy 0.181456 Eh
Sum of electronic and zero-point Energies -665.354015 Eh
Sum of electronic and thermal Energies -665.340176 Eh
Sum of electronic and thermal Enthalpies -665.339231 Eh
Sum of electronic and thermal Free Energies -665.396518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4070 0.0062 -0.5893 0.7162

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7017 -110.1807 -84.4033 18.0765 2.4497 -13.4049

Report data Creative Commons License
This HTML file Creative Commons License