GENERAL INFO

Title: 000103549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 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: -929.091481528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3622 2.7423 -0.3722 6.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2520 -106.4451 -115.1546 -19.0523 -13.8663 -4.5283

JOB |

Energies

Energy Value Units
SCF Done: -929.091451079 Eh
Zero-point correction 0.243454 Eh
Thermal correction to Energy 0.260044 Eh
Thermal correction to Enthalpy 0.260989 Eh
Thermal correction to Gibbs Free Energy 0.197683 Eh
Sum of electronic and zero-point Energies -928.847997 Eh
Sum of electronic and thermal Energies -928.831407 Eh
Sum of electronic and thermal Enthalpies -928.830462 Eh
Sum of electronic and thermal Free Energies -928.893768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3813 -2.3647 1.3496 6.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2453 -110.5597 -110.5644 23.0916 6.9317 -6.4447

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