GENERAL INFO

Title: 000251402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155081
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H23N5O2
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: -1122.50338539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9901 -1.0037 -0.4891 5.1135

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2532 -145.2262 -145.4114 6.7425 1.2918 7.0926

JOB |

Energies

Energy Value Units
SCF Done: -1122.50328561 Eh
Zero-point correction 0.391474 Eh
Thermal correction to Energy 0.414047 Eh
Thermal correction to Enthalpy 0.414991 Eh
Thermal correction to Gibbs Free Energy 0.337633 Eh
Sum of electronic and zero-point Energies -1122.111812 Eh
Sum of electronic and thermal Energies -1122.089239 Eh
Sum of electronic and thermal Enthalpies -1122.088295 Eh
Sum of electronic and thermal Free Energies -1122.165652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0375 -2.9220 1.1458 5.1139

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5048 -153.1508 -142.6643 -1.8333 5.7453 -3.2984

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