GENERAL INFO

Title: 000055041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34488
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: -966.862314741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2725 2.7863 1.8851 6.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7128 -101.4054 -121.2073 7.4459 1.6390 8.4817

JOB |

Energies

Energy Value Units
SCF Done: -966.862326285 Eh
Zero-point correction 0.320146 Eh
Thermal correction to Energy 0.338226 Eh
Thermal correction to Enthalpy 0.339170 Eh
Thermal correction to Gibbs Free Energy 0.273697 Eh
Sum of electronic and zero-point Energies -966.542180 Eh
Sum of electronic and thermal Energies -966.524100 Eh
Sum of electronic and thermal Enthalpies -966.523156 Eh
Sum of electronic and thermal Free Energies -966.588629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1727 3.4456 -0.6992 6.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1527 -98.4418 -124.2167 -5.9372 -0.9474 -0.5269

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