GENERAL INFO

Title: 000289071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O2
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: -571.324697276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1324 4.0892 -0.7503 4.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4085 -70.1565 -72.8823 1.3187 2.6511 -3.3720

JOB |

Energies

Energy Value Units
SCF Done: -571.324710516 Eh
Zero-point correction 0.196119 Eh
Thermal correction to Energy 0.207937 Eh
Thermal correction to Enthalpy 0.208881 Eh
Thermal correction to Gibbs Free Energy 0.158259 Eh
Sum of electronic and zero-point Energies -571.128591 Eh
Sum of electronic and thermal Energies -571.116774 Eh
Sum of electronic and thermal Enthalpies -571.115829 Eh
Sum of electronic and thermal Free Energies -571.166452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2727 -3.9656 -0.9694 4.6724

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4584 -70.6138 -72.6613 1.5633 -2.6692 3.6892

Report data Creative Commons License
This HTML file Creative Commons License