GENERAL INFO

Title: 000062192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 2 O 5
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: -720.600268546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1303 1.9713 0.5426 2.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2258 -86.8233 -75.9392 7.8634 1.3775 0.5966

JOB |

Energies

Energy Value Units
SCF Done: -720.600288191 Eh
Zero-point correction 0.194042 Eh
Thermal correction to Energy 0.208898 Eh
Thermal correction to Enthalpy 0.209842 Eh
Thermal correction to Gibbs Free Energy 0.149530 Eh
Sum of electronic and zero-point Energies -720.406246 Eh
Sum of electronic and thermal Energies -720.391390 Eh
Sum of electronic and thermal Enthalpies -720.390446 Eh
Sum of electronic and thermal Free Energies -720.450758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0987 -1.8893 0.8252 2.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0140 -86.8038 -76.1770 7.2700 -2.1595 1.1545

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