GENERAL INFO

Title: 000084483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 3 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -814.971716107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4155 -1.6141 3.7788 4.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.7998 -94.6246 -83.3588 20.6936 -20.6348 -0.5377

JOB |

Energies

Energy Value Units
SCF Done: -814.971711732 Eh
Zero-point correction 0.221931 Eh
Thermal correction to Energy 0.237410 Eh
Thermal correction to Enthalpy 0.238354 Eh
Thermal correction to Gibbs Free Energy 0.176764 Eh
Sum of electronic and zero-point Energies -814.749781 Eh
Sum of electronic and thermal Energies -814.734302 Eh
Sum of electronic and thermal Enthalpies -814.733358 Eh
Sum of electronic and thermal Free Energies -814.794948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4662 -2.2205 2.6654 3.7663

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.0736 -99.9917 -86.6955 17.8764 -7.6790 -1.6996

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