GENERAL INFO

Title: 000113259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87680
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: -930.174809170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7557 3.7252 0.6181 10.4610

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7120 -101.1192 -115.0440 -15.8981 -8.8444 1.8278

JOB |

Energies

Energy Value Units
SCF Done: -930.174808729 Eh
Zero-point correction 0.261171 Eh
Thermal correction to Energy 0.280681 Eh
Thermal correction to Enthalpy 0.281625 Eh
Thermal correction to Gibbs Free Energy 0.209553 Eh
Sum of electronic and zero-point Energies -929.913638 Eh
Sum of electronic and thermal Energies -929.894128 Eh
Sum of electronic and thermal Enthalpies -929.893183 Eh
Sum of electronic and thermal Free Energies -929.965256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7185 3.6794 -1.2043 10.4613

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7175 -101.7014 -114.3881 -18.8033 -1.2380 -2.0250

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