GENERAL INFO

Title: 000040411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25668
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: -873.909764294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9516 4.8223 -3.7409 10.0238

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4902 -98.9558 -97.5872 -14.8697 3.3861 -2.2486

JOB |

Energies

Energy Value Units
SCF Done: -873.909796362 Eh
Zero-point correction 0.240231 Eh
Thermal correction to Energy 0.256850 Eh
Thermal correction to Enthalpy 0.257794 Eh
Thermal correction to Gibbs Free Energy 0.195366 Eh
Sum of electronic and zero-point Energies -873.669565 Eh
Sum of electronic and thermal Energies -873.652947 Eh
Sum of electronic and thermal Enthalpies -873.652003 Eh
Sum of electronic and thermal Free Energies -873.714430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9953 -4.5263 4.0077 10.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1809 -99.3563 -97.4139 14.4622 -3.6128 -2.1557

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