GENERAL INFO

Title: 000050000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 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: -968.510790645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9133 2.6755 3.0999 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6240 -107.6135 -101.2739 -6.2840 -2.1468 6.8297

JOB |

Energies

Energy Value Units
SCF Done: -968.510825018 Eh
Zero-point correction 0.282698 Eh
Thermal correction to Energy 0.302610 Eh
Thermal correction to Enthalpy 0.303554 Eh
Thermal correction to Gibbs Free Energy 0.232389 Eh
Sum of electronic and zero-point Energies -968.228127 Eh
Sum of electronic and thermal Energies -968.208215 Eh
Sum of electronic and thermal Enthalpies -968.207271 Eh
Sum of electronic and thermal Free Energies -968.278436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4656 0.7730 -3.5562 5.0254

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8567 -111.6321 -99.4940 4.2004 -5.7308 0.5414

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