GENERAL INFO

Title: 000192957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 N 5 O 4
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: -1157.36295648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2977 0.1528 -3.0341 3.0525

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4767 -148.8534 -145.7524 -13.0012 1.7266 -7.5050

JOB |

Energies

Energy Value Units
SCF Done: -1157.36300626 Eh
Zero-point correction 0.359224 Eh
Thermal correction to Energy 0.381449 Eh
Thermal correction to Enthalpy 0.382393 Eh
Thermal correction to Gibbs Free Energy 0.307042 Eh
Sum of electronic and zero-point Energies -1157.003782 Eh
Sum of electronic and thermal Energies -1156.981558 Eh
Sum of electronic and thermal Enthalpies -1156.980613 Eh
Sum of electronic and thermal Free Energies -1157.055965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2140 0.0358 -3.0446 3.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4916 -152.3733 -145.4904 -7.7556 4.1575 -7.4221

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