GENERAL INFO

Title: 000285718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N6O5
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: -1323.56909917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4778 -1.0338 4.1038 6.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4251 -142.2675 -161.4929 14.7670 21.3409 2.5242

JOB |

Energies

Energy Value Units
SCF Done: -1323.56911422 Eh
Zero-point correction 0.341845 Eh
Thermal correction to Energy 0.367867 Eh
Thermal correction to Enthalpy 0.368811 Eh
Thermal correction to Gibbs Free Energy 0.280267 Eh
Sum of electronic and zero-point Energies -1323.227269 Eh
Sum of electronic and thermal Energies -1323.201247 Eh
Sum of electronic and thermal Enthalpies -1323.200303 Eh
Sum of electronic and thermal Free Energies -1323.288847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4149 -0.6237 -4.2524 6.1614

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.2597 -141.7807 -162.6824 -16.8085 19.5568 -0.3899

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