GENERAL INFO

Title: 000003434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 4 O 6
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: -1173.72244781 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8957 -0.2138 0.9659 5.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9623 -174.0697 -123.9380 22.2491 4.1243 0.2606

JOB |

Energies

Energy Value Units
SCF Done: -1173.72245723 Eh
Zero-point correction 0.294761 Eh
Thermal correction to Energy 0.314689 Eh
Thermal correction to Enthalpy 0.315634 Eh
Thermal correction to Gibbs Free Energy 0.243442 Eh
Sum of electronic and zero-point Energies -1173.427697 Eh
Sum of electronic and thermal Energies -1173.407768 Eh
Sum of electronic and thermal Enthalpies -1173.406824 Eh
Sum of electronic and thermal Free Energies -1173.479015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9423 0.3209 -0.5740 5.9786

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9953 -173.8203 -125.1220 -20.9902 -8.7797 -5.6566

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