GENERAL INFO

Title: 000123906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 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: -664.304644782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8518 0.6489 2.1328 4.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0956 -78.8492 -86.9577 5.4671 -3.0641 0.5415

JOB |

Energies

Energy Value Units
SCF Done: -664.304659941 Eh
Zero-point correction 0.200512 Eh
Thermal correction to Energy 0.213599 Eh
Thermal correction to Enthalpy 0.214543 Eh
Thermal correction to Gibbs Free Energy 0.160162 Eh
Sum of electronic and zero-point Energies -664.104148 Eh
Sum of electronic and thermal Energies -664.091061 Eh
Sum of electronic and thermal Enthalpies -664.090117 Eh
Sum of electronic and thermal Free Energies -664.144498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9218 0.4217 2.0609 4.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0117 -79.6250 -86.9759 6.3590 -2.8807 0.4551

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