GENERAL INFO

Title: 000027748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -417.601601980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7454 -1.5857 -3.2795 4.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4323 -51.6171 -51.6556 -12.9935 8.6140 -2.5380

JOB |

Energies

Energy Value Units
SCF Done: -417.601611573 Eh
Zero-point correction 0.134343 Eh
Thermal correction to Energy 0.143217 Eh
Thermal correction to Enthalpy 0.144162 Eh
Thermal correction to Gibbs Free Energy 0.099452 Eh
Sum of electronic and zero-point Energies -417.467268 Eh
Sum of electronic and thermal Energies -417.458394 Eh
Sum of electronic and thermal Enthalpies -417.457450 Eh
Sum of electronic and thermal Free Energies -417.502160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6230 1.8045 -3.2664 4.5613

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3938 -54.6809 -52.3200 -14.3035 -8.4144 1.5681

Report data Creative Commons License
This HTML file Creative Commons License