GENERAL INFO

Title: 000194306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 O 8
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: -1232.07158496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1243 -1.7640 -1.9669 5.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0560 -143.3286 -133.4574 -22.9392 1.1908 5.9743

JOB |

Energies

Energy Value Units
SCF Done: -1232.07158727 Eh
Zero-point correction 0.305445 Eh
Thermal correction to Energy 0.327418 Eh
Thermal correction to Enthalpy 0.328363 Eh
Thermal correction to Gibbs Free Energy 0.253837 Eh
Sum of electronic and zero-point Energies -1231.766143 Eh
Sum of electronic and thermal Energies -1231.744169 Eh
Sum of electronic and thermal Enthalpies -1231.743225 Eh
Sum of electronic and thermal Free Energies -1231.817750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1402 -0.7547 -2.5020 5.7664

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4110 -151.9148 -134.0709 -17.0984 -0.3417 9.2002

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