GENERAL INFO

Title: 000118887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 2 O 4
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: -721.525454736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -0.0036 4.3459 4.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8675 -81.1539 -96.4212 -6.6621 0.0572 0.0236

JOB |

Energies

Energy Value Units
SCF Done: -721.525447174 Eh
Zero-point correction 0.197664 Eh
Thermal correction to Energy 0.214129 Eh
Thermal correction to Enthalpy 0.215073 Eh
Thermal correction to Gibbs Free Energy 0.148576 Eh
Sum of electronic and zero-point Energies -721.327783 Eh
Sum of electronic and thermal Energies -721.311318 Eh
Sum of electronic and thermal Enthalpies -721.310374 Eh
Sum of electronic and thermal Free Energies -721.376871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0079 4.3459 0.0029 4.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4874 -92.1635 -80.5342 -0.0769 7.5622 -0.0028

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