GENERAL INFO

Title: 000115314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -683.498540157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3627 0.0547 -3.7971 4.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2195 -71.5446 -79.5931 -8.1818 -15.3838 -0.3975

JOB |

Energies

Energy Value Units
SCF Done: -683.498550777 Eh
Zero-point correction 0.195601 Eh
Thermal correction to Energy 0.210105 Eh
Thermal correction to Enthalpy 0.211049 Eh
Thermal correction to Gibbs Free Energy 0.152909 Eh
Sum of electronic and zero-point Energies -683.302950 Eh
Sum of electronic and thermal Energies -683.288446 Eh
Sum of electronic and thermal Enthalpies -683.287502 Eh
Sum of electronic and thermal Free Energies -683.345642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3572 0.4229 3.7760 4.0347

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1924 -71.5856 -79.9131 6.7068 -16.0439 -0.3136

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