GENERAL INFO

Title: 000150903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 5 O 3
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: -1083.46363055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7927 0.7471 3.2352 5.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0273 -138.9980 -126.9723 14.8986 -11.4161 2.0850

JOB |

Energies

Energy Value Units
SCF Done: -1083.46364286 Eh
Zero-point correction 0.376632 Eh
Thermal correction to Energy 0.401829 Eh
Thermal correction to Enthalpy 0.402774 Eh
Thermal correction to Gibbs Free Energy 0.316000 Eh
Sum of electronic and zero-point Energies -1083.087011 Eh
Sum of electronic and thermal Energies -1083.061814 Eh
Sum of electronic and thermal Enthalpies -1083.060869 Eh
Sum of electronic and thermal Free Energies -1083.147642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7589 -1.0411 3.1932 5.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2349 -138.5490 -127.9873 13.4450 13.2518 -3.3163

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