GENERAL INFO

Title: 000097445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 N 6 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: -1134.12574512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3743 2.3102 3.0183 4.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8278 -143.4167 -131.7392 16.8914 7.3549 -1.2681

JOB |

Energies

Energy Value Units
SCF Done: -1134.12566095 Eh
Zero-point correction 0.318392 Eh
Thermal correction to Energy 0.339741 Eh
Thermal correction to Enthalpy 0.340685 Eh
Thermal correction to Gibbs Free Energy 0.268047 Eh
Sum of electronic and zero-point Energies -1133.807268 Eh
Sum of electronic and thermal Energies -1133.785920 Eh
Sum of electronic and thermal Enthalpies -1133.784976 Eh
Sum of electronic and thermal Free Energies -1133.857614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2425 -2.5322 2.9401 4.4816

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0935 -144.2737 -131.6215 13.9312 -5.5431 0.8292

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