GENERAL INFO

Title: 000019407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 O 4
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: -684.743778945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.6089 -4.3757 4.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3668 -69.1311 -84.0375 -0.0017 0.0005 3.4021

JOB |

Energies

Energy Value Units
SCF Done: -684.743807835 Eh
Zero-point correction 0.219119 Eh
Thermal correction to Energy 0.233886 Eh
Thermal correction to Enthalpy 0.234830 Eh
Thermal correction to Gibbs Free Energy 0.174429 Eh
Sum of electronic and zero-point Energies -684.524689 Eh
Sum of electronic and thermal Energies -684.509922 Eh
Sum of electronic and thermal Enthalpies -684.508977 Eh
Sum of electronic and thermal Free Energies -684.569379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 0.5015 -4.3895 4.4181

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3662 -71.7442 -81.3882 -0.0025 0.0006 6.7578

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