GENERAL INFO

Title: 000001458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1119.31286485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9615 1.3693 0.7135 3.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7333 -141.9317 -137.5530 -16.7209 4.1296 3.7038

JOB |

Energies

Energy Value Units
SCF Done: -1119.31287501 Eh
Zero-point correction 0.352179 Eh
Thermal correction to Energy 0.375040 Eh
Thermal correction to Enthalpy 0.375985 Eh
Thermal correction to Gibbs Free Energy 0.301539 Eh
Sum of electronic and zero-point Energies -1118.960696 Eh
Sum of electronic and thermal Energies -1118.937835 Eh
Sum of electronic and thermal Enthalpies -1118.936890 Eh
Sum of electronic and thermal Free Energies -1119.011336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9729 1.3120 -0.7713 3.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5216 -142.5488 -137.2479 16.4015 3.5209 -3.5347

Report data Creative Commons License
This HTML file Creative Commons License