GENERAL INFO

Title: 000015959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11064
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: -664.388504283 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0444 -8.7379 -0.2658 9.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3783 -94.3415 -89.4099 -18.1079 0.0985 0.9203

JOB |

Energies

Energy Value Units
SCF Done: -664.388480660 Eh
Zero-point correction 0.201781 Eh
Thermal correction to Energy 0.215005 Eh
Thermal correction to Enthalpy 0.215949 Eh
Thermal correction to Gibbs Free Energy 0.159562 Eh
Sum of electronic and zero-point Energies -664.186700 Eh
Sum of electronic and thermal Energies -664.173476 Eh
Sum of electronic and thermal Enthalpies -664.172532 Eh
Sum of electronic and thermal Free Energies -664.228919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9351 -8.7006 -1.2620 9.6322

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0982 -95.3473 -89.5475 -17.0811 -1.6070 -0.7971

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