GENERAL INFO

Title: 000004002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1591
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: -664.382115401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4833 -2.5295 0.0151 2.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7655 -75.9464 -89.6582 -13.2112 0.8785 -0.7432

JOB |

Energies

Energy Value Units
SCF Done: -664.382093174 Eh
Zero-point correction 0.204027 Eh
Thermal correction to Energy 0.216610 Eh
Thermal correction to Enthalpy 0.217554 Eh
Thermal correction to Gibbs Free Energy 0.165651 Eh
Sum of electronic and zero-point Energies -664.178066 Eh
Sum of electronic and thermal Energies -664.165484 Eh
Sum of electronic and thermal Enthalpies -664.164539 Eh
Sum of electronic and thermal Free Energies -664.216442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3637 2.5494 -0.0393 2.5755

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9478 -74.8318 -89.7039 -13.0116 -0.4444 0.2492

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