GENERAL INFO

Title: 000184268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -456.872590228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0746 -0.7331 -0.0576 0.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.4895 -53.3622 -64.7843 2.8917 -1.5219 1.1046

JOB |

Energies

Energy Value Units
SCF Done: -456.872590822 Eh
Zero-point correction 0.163333 Eh
Thermal correction to Energy 0.173311 Eh
Thermal correction to Enthalpy 0.174255 Eh
Thermal correction to Gibbs Free Energy 0.128945 Eh
Sum of electronic and zero-point Energies -456.709258 Eh
Sum of electronic and thermal Energies -456.699280 Eh
Sum of electronic and thermal Enthalpies -456.698336 Eh
Sum of electronic and thermal Free Energies -456.743646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0741 -0.7325 -0.0662 0.7392

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5125 -53.4619 -64.7390 2.9405 -1.6284 1.2124

Report data Creative Commons License
This HTML file Creative Commons License