GENERAL INFO

Title: 000290835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17N3O7
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: -1156.90672976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2062 -5.1917 1.8618 6.9363

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5686 -147.4661 -130.0460 -0.0921 -0.9799 8.8003

JOB |

Energies

Energy Value Units
SCF Done: -1156.90678769 Eh
Zero-point correction 0.299127 Eh
Thermal correction to Energy 0.321474 Eh
Thermal correction to Enthalpy 0.322418 Eh
Thermal correction to Gibbs Free Energy 0.245385 Eh
Sum of electronic and zero-point Energies -1156.607660 Eh
Sum of electronic and thermal Energies -1156.585314 Eh
Sum of electronic and thermal Enthalpies -1156.584370 Eh
Sum of electronic and thermal Free Energies -1156.661403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2379 -5.4835 -0.2829 6.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1604 -151.0106 -126.4129 0.2594 -0.8366 -0.4234

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