GENERAL INFO

Title: 000218198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O2
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: -777.476826788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9755 -2.2418 0.3194 9.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7366 -91.2787 -102.3708 -6.9443 1.4160 -0.4820

JOB |

Energies

Energy Value Units
SCF Done: -777.476823712 Eh
Zero-point correction 0.210531 Eh
Thermal correction to Energy 0.225527 Eh
Thermal correction to Enthalpy 0.226471 Eh
Thermal correction to Gibbs Free Energy 0.165297 Eh
Sum of electronic and zero-point Energies -777.266293 Eh
Sum of electronic and thermal Energies -777.251297 Eh
Sum of electronic and thermal Enthalpies -777.250353 Eh
Sum of electronic and thermal Free Energies -777.311527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9674 2.2953 0.0610 9.2567

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7182 -91.4395 -102.3530 -7.1397 -0.1321 -0.3431

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