GENERAL INFO

Title: 000100557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 4
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: -983.227090385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2484 2.4009 -0.3442 9.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2585 -118.8994 -123.5209 -10.6553 -14.7845 -6.2276

JOB |

Energies

Energy Value Units
SCF Done: -983.227071866 Eh
Zero-point correction 0.238456 Eh
Thermal correction to Energy 0.256073 Eh
Thermal correction to Enthalpy 0.257017 Eh
Thermal correction to Gibbs Free Energy 0.190803 Eh
Sum of electronic and zero-point Energies -982.988616 Eh
Sum of electronic and thermal Energies -982.970999 Eh
Sum of electronic and thermal Enthalpies -982.970055 Eh
Sum of electronic and thermal Free Energies -983.036268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3006 1.9469 1.0607 9.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5864 -125.8518 -115.4481 17.5405 -6.9463 2.2771

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