GENERAL INFO

Title: 000011929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6809
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: -494.867258997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5383 2.8596 1.2693 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9461 -60.0560 -68.1375 8.0031 2.9423 0.3070

JOB |

Energies

Energy Value Units
SCF Done: -494.867264970 Eh
Zero-point correction 0.167280 Eh
Thermal correction to Energy 0.177482 Eh
Thermal correction to Enthalpy 0.178426 Eh
Thermal correction to Gibbs Free Energy 0.130984 Eh
Sum of electronic and zero-point Energies -494.699985 Eh
Sum of electronic and thermal Energies -494.689783 Eh
Sum of electronic and thermal Enthalpies -494.688839 Eh
Sum of electronic and thermal Free Energies -494.736281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2261 3.3146 -0.5375 4.0288

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8888 -62.7472 -67.3530 -8.8727 1.6303 -0.7246

Report data Creative Commons License
This HTML file Creative Commons License