GENERAL INFO

Title: 000191792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 5 O 5
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: -1115.96435615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4629 -3.5123 -0.1092 13.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3875 -101.1383 -134.5388 0.6411 2.0078 -2.7631

JOB |

Energies

Energy Value Units
SCF Done: -1115.96436759 Eh
Zero-point correction 0.303015 Eh
Thermal correction to Energy 0.324808 Eh
Thermal correction to Enthalpy 0.325752 Eh
Thermal correction to Gibbs Free Energy 0.251264 Eh
Sum of electronic and zero-point Energies -1115.661352 Eh
Sum of electronic and thermal Energies -1115.639560 Eh
Sum of electronic and thermal Enthalpies -1115.638615 Eh
Sum of electronic and thermal Free Energies -1115.713104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.6461 -2.6224 -0.7204 13.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4865 -101.9666 -133.7083 0.4624 2.7074 5.1677

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