GENERAL INFO

Title: 000096407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 1 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: -588.975443252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2635 1.6137 0.2229 1.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5368 -65.1138 -61.3878 5.9641 -2.8665 3.0485

JOB |

Energies

Energy Value Units
SCF Done: -588.975398059 Eh
Zero-point correction 0.151168 Eh
Thermal correction to Energy 0.163219 Eh
Thermal correction to Enthalpy 0.164163 Eh
Thermal correction to Gibbs Free Energy 0.111078 Eh
Sum of electronic and zero-point Energies -588.824230 Eh
Sum of electronic and thermal Energies -588.812179 Eh
Sum of electronic and thermal Enthalpies -588.811235 Eh
Sum of electronic and thermal Free Energies -588.864320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4518 -1.5116 -0.4849 1.6505

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0938 -67.3844 -60.5481 -5.5012 1.5856 2.4092

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