GENERAL INFO

Title: 000266168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O2
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: -608.081810179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5646 -3.5044 1.4999 5.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0186 -74.8321 -78.9172 -22.3726 1.5135 1.7418

JOB |

Energies

Energy Value Units
SCF Done: -608.081812427 Eh
Zero-point correction 0.176304 Eh
Thermal correction to Energy 0.188678 Eh
Thermal correction to Enthalpy 0.189622 Eh
Thermal correction to Gibbs Free Energy 0.137035 Eh
Sum of electronic and zero-point Energies -607.905508 Eh
Sum of electronic and thermal Energies -607.893134 Eh
Sum of electronic and thermal Enthalpies -607.892190 Eh
Sum of electronic and thermal Free Energies -607.944778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4855 -3.5609 1.5515 5.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.1420 -75.9225 -79.0776 -22.1426 2.1425 1.7606

Report data Creative Commons License
This HTML file Creative Commons License