GENERAL INFO

Title: 000163888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 O 5
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: -1114.70994451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6343 0.4955 0.9445 1.9515

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2864 -149.1141 -139.9981 14.7570 7.6150 2.1451

JOB |

Energies

Energy Value Units
SCF Done: -1114.70990990 Eh
Zero-point correction 0.279661 Eh
Thermal correction to Energy 0.299602 Eh
Thermal correction to Enthalpy 0.300546 Eh
Thermal correction to Gibbs Free Energy 0.229329 Eh
Sum of electronic and zero-point Energies -1114.430249 Eh
Sum of electronic and thermal Energies -1114.410308 Eh
Sum of electronic and thermal Enthalpies -1114.409364 Eh
Sum of electronic and thermal Free Energies -1114.480581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6214 0.4634 0.9826 1.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3915 -149.6639 -140.0471 13.1044 7.8279 1.4036

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