GENERAL INFO

Title: 000122313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1154.06050603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6573 2.0065 5.0341 5.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4940 -149.5049 -136.1944 7.9226 -17.5276 18.4344

JOB |

Energies

Energy Value Units
SCF Done: -1154.06050232 Eh
Zero-point correction 0.307922 Eh
Thermal correction to Energy 0.330229 Eh
Thermal correction to Enthalpy 0.331173 Eh
Thermal correction to Gibbs Free Energy 0.251486 Eh
Sum of electronic and zero-point Energies -1153.752580 Eh
Sum of electronic and thermal Energies -1153.730273 Eh
Sum of electronic and thermal Enthalpies -1153.729329 Eh
Sum of electronic and thermal Free Energies -1153.809017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0120 -0.6046 5.2633 5.6671

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4159 -160.6184 -128.7966 12.4230 11.7855 -16.2991

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