GENERAL INFO

Title: 000285262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O4
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: -927.955872749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7013 0.3539 -0.7336 4.7713

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4700 -113.2178 -102.9853 -18.3441 10.9408 -8.0469

JOB |

Energies

Energy Value Units
SCF Done: -927.955859192 Eh
Zero-point correction 0.222407 Eh
Thermal correction to Energy 0.239202 Eh
Thermal correction to Enthalpy 0.240146 Eh
Thermal correction to Gibbs Free Energy 0.174896 Eh
Sum of electronic and zero-point Energies -927.733452 Eh
Sum of electronic and thermal Energies -927.716657 Eh
Sum of electronic and thermal Enthalpies -927.715713 Eh
Sum of electronic and thermal Free Energies -927.780963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6882 0.6757 0.5747 4.7714

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8157 -108.3700 -108.7466 20.9418 4.3422 9.4662

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