GENERAL INFO

Title: 000057296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 4 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: -873.577224245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3958 2.0561 2.4772 3.5089

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8212 -100.9370 -111.6088 6.0827 -5.0485 3.9498

JOB |

Energies

Energy Value Units
SCF Done: -873.577170362 Eh
Zero-point correction 0.291512 Eh
Thermal correction to Energy 0.310368 Eh
Thermal correction to Enthalpy 0.311312 Eh
Thermal correction to Gibbs Free Energy 0.244633 Eh
Sum of electronic and zero-point Energies -873.285658 Eh
Sum of electronic and thermal Energies -873.266802 Eh
Sum of electronic and thermal Enthalpies -873.265858 Eh
Sum of electronic and thermal Free Energies -873.332537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5016 1.5827 -2.7487 3.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6450 -102.0733 -110.5998 -6.7202 -4.0215 -4.7812

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