GENERAL INFO

Title: 000134667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72355
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: -874.034776536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0011 -1.5991 3.4405 6.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7275 -92.4036 -100.2715 -0.1801 15.8510 -3.4980

JOB |

Energies

Energy Value Units
SCF Done: -874.034745866 Eh
Zero-point correction 0.241721 Eh
Thermal correction to Energy 0.258355 Eh
Thermal correction to Enthalpy 0.259299 Eh
Thermal correction to Gibbs Free Energy 0.197123 Eh
Sum of electronic and zero-point Energies -873.793025 Eh
Sum of electronic and thermal Energies -873.776391 Eh
Sum of electronic and thermal Enthalpies -873.775447 Eh
Sum of electronic and thermal Free Energies -873.837623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6669 1.8567 3.7652 6.2772

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5663 -93.7582 -99.3056 4.1295 -13.6148 4.9671

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