GENERAL INFO

Title: 000280215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N5O4
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: -1040.77815137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8734 4.3391 1.5187 6.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5460 -127.1149 -119.3851 -18.4876 20.7687 3.3157

JOB |

Energies

Energy Value Units
SCF Done: -1040.77816514 Eh
Zero-point correction 0.297878 Eh
Thermal correction to Energy 0.316933 Eh
Thermal correction to Enthalpy 0.317877 Eh
Thermal correction to Gibbs Free Energy 0.251096 Eh
Sum of electronic and zero-point Energies -1040.480287 Eh
Sum of electronic and thermal Energies -1040.461233 Eh
Sum of electronic and thermal Enthalpies -1040.460288 Eh
Sum of electronic and thermal Free Energies -1040.527069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3547 2.9856 3.9962 6.0114

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5206 -130.9383 -119.4335 -28.5947 2.4621 -5.2276

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