GENERAL INFO

Title: 000210105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -834.309207969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0416 -4.2799 -2.2831 6.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4776 -99.3643 -103.6265 4.2906 12.9832 -10.2960

JOB |

Energies

Energy Value Units
SCF Done: -834.309169058 Eh
Zero-point correction 0.266075 Eh
Thermal correction to Energy 0.283453 Eh
Thermal correction to Enthalpy 0.284397 Eh
Thermal correction to Gibbs Free Energy 0.220760 Eh
Sum of electronic and zero-point Energies -834.043094 Eh
Sum of electronic and thermal Energies -834.025716 Eh
Sum of electronic and thermal Enthalpies -834.024772 Eh
Sum of electronic and thermal Free Energies -834.088409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0031 -3.5707 -1.4440 6.3139

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.9789 -96.7633 -99.3678 3.5054 14.3913 -8.1375

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