GENERAL INFO

Title: 000048782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30086
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: -721.609510183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9530 2.2643 -0.0679 2.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2194 -77.3232 -92.5679 8.0069 -0.1216 -0.2785

JOB |

Energies

Energy Value Units
SCF Done: -721.609554054 Eh
Zero-point correction 0.203521 Eh
Thermal correction to Energy 0.217904 Eh
Thermal correction to Enthalpy 0.218848 Eh
Thermal correction to Gibbs Free Energy 0.162003 Eh
Sum of electronic and zero-point Energies -721.406033 Eh
Sum of electronic and thermal Energies -721.391650 Eh
Sum of electronic and thermal Enthalpies -721.390706 Eh
Sum of electronic and thermal Free Energies -721.447551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0696 1.3264 0.0050 2.4582

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0276 -84.8102 -92.5728 6.8225 -0.0066 -0.0049

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