GENERAL INFO

Title: 000253623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2O6
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: -913.323490033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 2.5590 -0.0266 2.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0115 -99.1545 -108.2677 -0.2439 -23.7195 -0.0737

JOB |

Energies

Energy Value Units
SCF Done: -913.323489019 Eh
Zero-point correction 0.279141 Eh
Thermal correction to Energy 0.298997 Eh
Thermal correction to Enthalpy 0.299941 Eh
Thermal correction to Gibbs Free Energy 0.229656 Eh
Sum of electronic and zero-point Energies -913.044348 Eh
Sum of electronic and thermal Energies -913.024492 Eh
Sum of electronic and thermal Enthalpies -913.023548 Eh
Sum of electronic and thermal Free Energies -913.093833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.5587 -0.0075 2.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1302 -99.7723 -106.1494 -0.0430 -24.1699 -0.0098

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