GENERAL INFO

Title: 000288301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O3
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: -852.665946547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1909 -1.4767 0.8769 2.7838

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6338 -108.0716 -113.3450 15.1507 -3.6892 10.4699

JOB |

Energies

Energy Value Units
SCF Done: -852.665929497 Eh
Zero-point correction 0.217331 Eh
Thermal correction to Energy 0.231877 Eh
Thermal correction to Enthalpy 0.232821 Eh
Thermal correction to Gibbs Free Energy 0.174452 Eh
Sum of electronic and zero-point Energies -852.448599 Eh
Sum of electronic and thermal Energies -852.434053 Eh
Sum of electronic and thermal Enthalpies -852.433109 Eh
Sum of electronic and thermal Free Energies -852.491478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1040 -1.8119 0.1949 2.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4998 -120.7668 -102.5229 -14.0461 5.3317 -5.4585

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