GENERAL INFO

Title: 000129955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 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: -930.174278105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3699 3.0198 1.7839 4.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0309 -111.7935 -122.7233 4.1476 14.9775 -12.5289

JOB |

Energies

Energy Value Units
SCF Done: -930.174276001 Eh
Zero-point correction 0.259680 Eh
Thermal correction to Energy 0.279404 Eh
Thermal correction to Enthalpy 0.280349 Eh
Thermal correction to Gibbs Free Energy 0.207410 Eh
Sum of electronic and zero-point Energies -929.914596 Eh
Sum of electronic and thermal Energies -929.894872 Eh
Sum of electronic and thermal Enthalpies -929.893927 Eh
Sum of electronic and thermal Free Energies -929.966866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5745 -0.7404 2.1432 4.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6241 -103.9401 -125.5624 3.6990 -18.8904 -1.0659

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