GENERAL INFO

Title: 000112993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87805
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: -874.082633741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9184 -0.1515 -0.4196 1.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4613 -111.0011 -93.8930 8.0936 0.8750 -8.2742

JOB |

Energies

Energy Value Units
SCF Done: -874.082646806 Eh
Zero-point correction 0.240639 Eh
Thermal correction to Energy 0.258201 Eh
Thermal correction to Enthalpy 0.259145 Eh
Thermal correction to Gibbs Free Energy 0.191455 Eh
Sum of electronic and zero-point Energies -873.842008 Eh
Sum of electronic and thermal Energies -873.824446 Eh
Sum of electronic and thermal Enthalpies -873.823501 Eh
Sum of electronic and thermal Free Energies -873.891192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9203 0.2153 0.3811 1.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0932 -110.8999 -94.6365 -8.1990 -0.4830 -8.8439

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