GENERAL INFO

Title: 000055920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 5 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: -811.787805272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2378 8.9080 0.2983 10.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1657 -110.1845 -102.5817 24.8800 16.2962 0.4479

JOB |

Energies

Energy Value Units
SCF Done: -811.787801938 Eh
Zero-point correction 0.216550 Eh
Thermal correction to Energy 0.233025 Eh
Thermal correction to Enthalpy 0.233969 Eh
Thermal correction to Gibbs Free Energy 0.169334 Eh
Sum of electronic and zero-point Energies -811.571252 Eh
Sum of electronic and thermal Energies -811.554777 Eh
Sum of electronic and thermal Enthalpies -811.553833 Eh
Sum of electronic and thermal Free Energies -811.618468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0559 -8.8979 1.5851 10.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4462 -112.0207 -102.3953 -28.2828 -9.2259 3.9563

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