GENERAL INFO

Title: 000128280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66168
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: -683.431559877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9491 1.1217 -2.9778 3.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7025 -87.8125 -79.3063 9.5715 13.3619 2.2900

JOB |

Energies

Energy Value Units
SCF Done: -683.431562212 Eh
Zero-point correction 0.192526 Eh
Thermal correction to Energy 0.207632 Eh
Thermal correction to Enthalpy 0.208576 Eh
Thermal correction to Gibbs Free Energy 0.147251 Eh
Sum of electronic and zero-point Energies -683.239036 Eh
Sum of electronic and thermal Energies -683.223930 Eh
Sum of electronic and thermal Enthalpies -683.222986 Eh
Sum of electronic and thermal Free Energies -683.284311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9234 -0.9848 -3.0337 3.3206

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2188 -87.8644 -79.8636 9.7701 -12.8763 -2.3836

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