GENERAL INFO

Title: 000097577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 2 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: -874.018592246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7176 -5.7123 -3.4828 8.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6118 -99.3668 -102.2714 -1.8183 6.0787 9.2060

JOB |

Energies

Energy Value Units
SCF Done: -874.018606973 Eh
Zero-point correction 0.242726 Eh
Thermal correction to Energy 0.258627 Eh
Thermal correction to Enthalpy 0.259571 Eh
Thermal correction to Gibbs Free Energy 0.199197 Eh
Sum of electronic and zero-point Energies -873.775881 Eh
Sum of electronic and thermal Energies -873.759980 Eh
Sum of electronic and thermal Enthalpies -873.759036 Eh
Sum of electronic and thermal Free Energies -873.819410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0568 5.4531 3.4213 8.1862

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8796 -100.5215 -102.0269 1.2767 -6.1779 8.9873

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