GENERAL INFO

Title: 000149797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -907.935459246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3399 4.8521 -6.1370 7.9373

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6614 -109.9401 -114.9303 12.8953 -13.9792 3.6331

JOB |

Energies

Energy Value Units
SCF Done: -907.935478066 Eh
Zero-point correction 0.232442 Eh
Thermal correction to Energy 0.249703 Eh
Thermal correction to Enthalpy 0.250648 Eh
Thermal correction to Gibbs Free Energy 0.183159 Eh
Sum of electronic and zero-point Energies -907.703036 Eh
Sum of electronic and thermal Energies -907.685775 Eh
Sum of electronic and thermal Enthalpies -907.684830 Eh
Sum of electronic and thermal Free Energies -907.752320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9002 -6.2344 -4.8292 7.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1324 -110.6851 -111.6511 16.4198 10.9732 -3.0724

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