GENERAL INFO

Title: 000161884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101471
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: -1114.78774351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8257 0.6266 0.2926 1.9522

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2254 -116.0633 -134.3036 -0.2941 -5.3213 -2.8844

JOB |

Energies

Energy Value Units
SCF Done: -1114.78774923 Eh
Zero-point correction 0.280404 Eh
Thermal correction to Energy 0.300937 Eh
Thermal correction to Enthalpy 0.301881 Eh
Thermal correction to Gibbs Free Energy 0.228698 Eh
Sum of electronic and zero-point Energies -1114.507345 Eh
Sum of electronic and thermal Energies -1114.486812 Eh
Sum of electronic and thermal Enthalpies -1114.485868 Eh
Sum of electronic and thermal Free Energies -1114.559051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8299 0.6429 0.2224 1.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1747 -116.2681 -133.8504 -0.6498 -6.2533 -3.5070

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