GENERAL INFO

Title: 000092919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59696
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: -1115.94276768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3462 -13.8121 -0.6459 16.6896

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5039 -140.0529 -128.0355 12.2873 2.3470 -1.8388

JOB |

Energies

Energy Value Units
SCF Done: -1115.94275373 Eh
Zero-point correction 0.301308 Eh
Thermal correction to Energy 0.322875 Eh
Thermal correction to Enthalpy 0.323819 Eh
Thermal correction to Gibbs Free Energy 0.248767 Eh
Sum of electronic and zero-point Energies -1115.641446 Eh
Sum of electronic and thermal Energies -1115.619879 Eh
Sum of electronic and thermal Enthalpies -1115.618935 Eh
Sum of electronic and thermal Free Energies -1115.693987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0232 -14.0379 -0.2581 16.6898

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5129 -142.4036 -127.8940 -14.0205 0.1162 -1.1515

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