GENERAL INFO

Title: 000173309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 5 O 6
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1270.00311165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0836 -4.1667 0.5014 8.2335

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4822 -87.3399 -138.0309 -23.3872 -7.6294 23.9063

JOB |

Energies

Energy Value Units
SCF Done: -1270.00308001 Eh
Zero-point correction 0.376018 Eh
Thermal correction to Energy 0.401208 Eh
Thermal correction to Enthalpy 0.402153 Eh
Thermal correction to Gibbs Free Energy 0.318330 Eh
Sum of electronic and zero-point Energies -1269.627062 Eh
Sum of electronic and thermal Energies -1269.601872 Eh
Sum of electronic and thermal Enthalpies -1269.600927 Eh
Sum of electronic and thermal Free Energies -1269.684750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8121 -2.1848 -0.8065 8.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9681 -102.3981 -140.7671 33.1506 -12.2281 -17.4427

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