GENERAL INFO

Title: 000215496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20N6O4
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: -1211.49406562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0936 2.7100 -1.5108 4.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4925 -142.4006 -144.5054 2.1366 13.1119 11.8949

JOB |

Energies

Energy Value Units
SCF Done: -1211.49400221 Eh
Zero-point correction 0.358063 Eh
Thermal correction to Energy 0.380384 Eh
Thermal correction to Enthalpy 0.381328 Eh
Thermal correction to Gibbs Free Energy 0.305129 Eh
Sum of electronic and zero-point Energies -1211.135939 Eh
Sum of electronic and thermal Energies -1211.113618 Eh
Sum of electronic and thermal Enthalpies -1211.112674 Eh
Sum of electronic and thermal Free Energies -1211.188873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2216 -2.1128 -2.0876 4.3819

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6787 -133.0001 -150.1042 5.9564 -13.4944 -8.7996

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