GENERAL INFO

Title: 000196956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -872.810358083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6323 -2.3140 0.3272 4.3192

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0704 -102.8729 -95.8330 -6.4898 0.1748 10.7547

JOB |

Energies

Energy Value Units
SCF Done: -872.810354484 Eh
Zero-point correction 0.218747 Eh
Thermal correction to Energy 0.235018 Eh
Thermal correction to Enthalpy 0.235962 Eh
Thermal correction to Gibbs Free Energy 0.173437 Eh
Sum of electronic and zero-point Energies -872.591608 Eh
Sum of electronic and thermal Energies -872.575337 Eh
Sum of electronic and thermal Enthalpies -872.574393 Eh
Sum of electronic and thermal Free Energies -872.636918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8305 1.9610 0.3650 4.3187

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0606 -106.1476 -94.5191 -6.7988 2.1670 -9.7819

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