GENERAL INFO

Title: 000275961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N4O5
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: -1176.04290198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1598 -4.2800 4.8441 6.8153

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4683 -140.1260 -142.9092 -27.8406 13.2583 -0.9485

JOB |

Energies

Energy Value Units
SCF Done: -1176.04289223 Eh
Zero-point correction 0.324278 Eh
Thermal correction to Energy 0.347262 Eh
Thermal correction to Enthalpy 0.348206 Eh
Thermal correction to Gibbs Free Energy 0.271126 Eh
Sum of electronic and zero-point Energies -1175.718614 Eh
Sum of electronic and thermal Energies -1175.695630 Eh
Sum of electronic and thermal Enthalpies -1175.694686 Eh
Sum of electronic and thermal Free Energies -1175.771766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3019 4.3435 -4.7207 6.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9724 -141.3538 -143.3840 27.0737 -12.1476 -0.3893

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