GENERAL INFO

Title: 000271853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O7
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: -1156.75407738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0106 4.4790 -4.7878 6.8577

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.7617 -134.3864 -125.9519 -8.1275 -8.8421 0.9026

JOB |

Energies

Energy Value Units
SCF Done: -1156.75412206 Eh
Zero-point correction 0.296461 Eh
Thermal correction to Energy 0.319314 Eh
Thermal correction to Enthalpy 0.320258 Eh
Thermal correction to Gibbs Free Energy 0.239116 Eh
Sum of electronic and zero-point Energies -1156.457661 Eh
Sum of electronic and thermal Energies -1156.434808 Eh
Sum of electronic and thermal Enthalpies -1156.433864 Eh
Sum of electronic and thermal Free Energies -1156.515006 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1015 5.2282 -3.9092 6.8580

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5244 -134.4731 -126.5723 -8.1270 -12.3531 -1.0149

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