GENERAL INFO

Title: 000228068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O5
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: -720.427830822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7199 -0.4957 -1.5168 5.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9012 -85.9822 -77.0964 0.4310 -7.5240 0.8805

JOB |

Energies

Energy Value Units
SCF Done: -720.427812434 Eh
Zero-point correction 0.191157 Eh
Thermal correction to Energy 0.206076 Eh
Thermal correction to Enthalpy 0.207021 Eh
Thermal correction to Gibbs Free Energy 0.148068 Eh
Sum of electronic and zero-point Energies -720.236656 Eh
Sum of electronic and thermal Energies -720.221736 Eh
Sum of electronic and thermal Enthalpies -720.220792 Eh
Sum of electronic and thermal Free Energies -720.279745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7182 -0.5100 1.5182 5.9382

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2701 -85.9997 -77.0764 -1.0403 -7.8703 -0.3349

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