GENERAL INFO

Title: 000270480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O6
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: -912.291129908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7423 -2.7509 3.2421 4.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4872 -103.9148 -98.8289 5.5694 1.0002 7.8407

JOB |

Energies

Energy Value Units
SCF Done: -912.291109840 Eh
Zero-point correction 0.263267 Eh
Thermal correction to Energy 0.280877 Eh
Thermal correction to Enthalpy 0.281821 Eh
Thermal correction to Gibbs Free Energy 0.216845 Eh
Sum of electronic and zero-point Energies -912.027843 Eh
Sum of electronic and thermal Energies -912.010233 Eh
Sum of electronic and thermal Enthalpies -912.009288 Eh
Sum of electronic and thermal Free Energies -912.074265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4616 -4.3427 0.3497 4.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9224 -108.8228 -93.7552 2.9063 5.0684 -2.7011

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