GENERAL INFO

Title: 000166753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103561
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: -874.034775828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0118 -1.6133 3.4360 6.2870

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6833 -92.3737 -100.3162 -0.2290 15.8586 -3.4903

JOB |

Energies

Energy Value Units
SCF Done: -874.034744799 Eh
Zero-point correction 0.241714 Eh
Thermal correction to Energy 0.258351 Eh
Thermal correction to Enthalpy 0.259295 Eh
Thermal correction to Gibbs Free Energy 0.197103 Eh
Sum of electronic and zero-point Energies -873.793031 Eh
Sum of electronic and thermal Energies -873.776394 Eh
Sum of electronic and thermal Enthalpies -873.775449 Eh
Sum of electronic and thermal Free Energies -873.837642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6751 1.8633 3.7678 6.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5658 -93.7194 -99.3187 4.0739 -13.6153 4.9556

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