GENERAL INFO

Title: 000156076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94691
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1081.28188665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1311 2.7970 0.6710 3.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2443 -137.0277 -125.2138 -3.4761 -7.1967 2.0256

JOB |

Energies

Energy Value Units
SCF Done: -1081.28187565 Eh
Zero-point correction 0.348033 Eh
Thermal correction to Energy 0.371604 Eh
Thermal correction to Enthalpy 0.372549 Eh
Thermal correction to Gibbs Free Energy 0.292259 Eh
Sum of electronic and zero-point Energies -1080.933843 Eh
Sum of electronic and thermal Energies -1080.910271 Eh
Sum of electronic and thermal Enthalpies -1080.909327 Eh
Sum of electronic and thermal Free Energies -1080.989617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9417 -2.8857 0.5800 3.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9609 -137.1566 -125.7862 -5.3729 8.2145 -1.9426

Report data Creative Commons License
This HTML file Creative Commons License