GENERAL INFO

Title: 000259714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O9
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: -1307.01449035 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4064 -3.5933 -3.3864 8.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9823 -143.3283 -141.1108 13.8765 -26.6750 -5.1019

JOB |

Energies

Energy Value Units
SCF Done: -1307.01448451 Eh
Zero-point correction 0.305445 Eh
Thermal correction to Energy 0.329938 Eh
Thermal correction to Enthalpy 0.330882 Eh
Thermal correction to Gibbs Free Energy 0.249031 Eh
Sum of electronic and zero-point Energies -1306.709039 Eh
Sum of electronic and thermal Energies -1306.684546 Eh
Sum of electronic and thermal Enthalpies -1306.683602 Eh
Sum of electronic and thermal Free Energies -1306.765453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6606 2.9162 3.4716 8.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3497 -140.6042 -142.7133 -14.4648 24.7314 -6.4189

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