GENERAL INFO

Title: 000135524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 2 O 2
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: -570.102919666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8463 -1.2134 0.0744 4.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6846 -64.2464 -73.9498 -5.9008 0.0125 2.0813

JOB |

Energies

Energy Value Units
SCF Done: -570.102930992 Eh
Zero-point correction 0.172952 Eh
Thermal correction to Energy 0.184958 Eh
Thermal correction to Enthalpy 0.185902 Eh
Thermal correction to Gibbs Free Energy 0.134954 Eh
Sum of electronic and zero-point Energies -569.929979 Eh
Sum of electronic and thermal Energies -569.917973 Eh
Sum of electronic and thermal Enthalpies -569.917029 Eh
Sum of electronic and thermal Free Energies -569.967977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8214 -1.2787 0.1875 4.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3301 -64.3146 -74.0942 -5.5035 -0.1250 1.9566

Report data Creative Commons License
This HTML file Creative Commons License