GENERAL INFO

Title: 000083082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 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: -494.925398592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7953 -1.9786 0.6014 2.7385

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5761 -62.7629 -67.1388 -2.3834 -0.9082 2.7741

JOB |

Energies

Energy Value Units
SCF Done: -494.925391241 Eh
Zero-point correction 0.168300 Eh
Thermal correction to Energy 0.179455 Eh
Thermal correction to Enthalpy 0.180399 Eh
Thermal correction to Gibbs Free Energy 0.129905 Eh
Sum of electronic and zero-point Energies -494.757092 Eh
Sum of electronic and thermal Energies -494.745937 Eh
Sum of electronic and thermal Enthalpies -494.744992 Eh
Sum of electronic and thermal Free Energies -494.795487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6573 2.0536 0.7321 2.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0718 -63.0519 -67.3927 -1.9461 1.2126 -2.7775

Report data Creative Commons License
This HTML file Creative Commons License