GENERAL INFO

Title: 000224591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O2
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: -740.728843746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1720 3.3090 -5.2234 6.1857

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1275 -95.9480 -94.5934 -2.1519 -12.3126 0.1028

JOB |

Energies

Energy Value Units
SCF Done: -740.728822053 Eh
Zero-point correction 0.230324 Eh
Thermal correction to Energy 0.244426 Eh
Thermal correction to Enthalpy 0.245371 Eh
Thermal correction to Gibbs Free Energy 0.189011 Eh
Sum of electronic and zero-point Energies -740.498498 Eh
Sum of electronic and thermal Energies -740.484396 Eh
Sum of electronic and thermal Enthalpies -740.483451 Eh
Sum of electronic and thermal Free Energies -740.539811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1717 -5.8762 1.9242 6.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5927 -93.4127 -97.4308 -5.8310 8.3086 -1.5673

Report data Creative Commons License
This HTML file Creative Commons License