GENERAL INFO

Title: 000192800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 5 O 5
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: -1193.27775501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2178 -2.0003 2.4904 3.2017

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3061 -140.5599 -146.9330 -22.1609 -17.9654 11.4131

JOB |

Energies

Energy Value Units
SCF Done: -1193.27773731 Eh
Zero-point correction 0.335832 Eh
Thermal correction to Energy 0.359152 Eh
Thermal correction to Enthalpy 0.360096 Eh
Thermal correction to Gibbs Free Energy 0.279897 Eh
Sum of electronic and zero-point Energies -1192.941905 Eh
Sum of electronic and thermal Energies -1192.918585 Eh
Sum of electronic and thermal Enthalpies -1192.917641 Eh
Sum of electronic and thermal Free Energies -1192.997840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0798 2.8514 -1.4539 3.2016

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5390 -148.6578 -140.7722 14.4786 25.3800 8.1491

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