GENERAL INFO

Title: 000246651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15N3O4
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: -930.136488058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7588 -1.5165 1.0743 4.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4323 -121.0922 -110.9396 -30.5329 0.2261 -0.2844

JOB |

Energies

Energy Value Units
SCF Done: -930.136491229 Eh
Zero-point correction 0.263787 Eh
Thermal correction to Energy 0.281628 Eh
Thermal correction to Enthalpy 0.282572 Eh
Thermal correction to Gibbs Free Energy 0.214885 Eh
Sum of electronic and zero-point Energies -929.872705 Eh
Sum of electronic and thermal Energies -929.854863 Eh
Sum of electronic and thermal Enthalpies -929.853919 Eh
Sum of electronic and thermal Free Energies -929.921606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7372 1.4963 1.1729 4.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4813 -120.9648 -111.2141 -30.4782 -1.4985 -0.5511

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