GENERAL INFO

Title: 000055043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -966.866943684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3222 -0.7965 -1.3312 5.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8077 -100.1361 -122.8748 -5.2730 -0.3420 9.8347

JOB |

Energies

Energy Value Units
SCF Done: -966.866950978 Eh
Zero-point correction 0.318220 Eh
Thermal correction to Energy 0.337165 Eh
Thermal correction to Enthalpy 0.338109 Eh
Thermal correction to Gibbs Free Energy 0.269415 Eh
Sum of electronic and zero-point Energies -966.548731 Eh
Sum of electronic and thermal Energies -966.529786 Eh
Sum of electronic and thermal Enthalpies -966.528842 Eh
Sum of electronic and thermal Free Energies -966.597536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2893 -1.4433 -0.8229 5.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1411 -97.2030 -126.5625 -6.5338 1.5143 -0.5592

Report data Creative Commons License
This HTML file Creative Commons License