GENERAL INFO

Title: 000013286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 6
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: -966.433232759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2669 -3.3000 -0.9188 4.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1650 -100.8597 -100.9420 -0.7797 4.0304 -6.0692

JOB |

Energies

Energy Value Units
SCF Done: -966.433214795 Eh
Zero-point correction 0.256763 Eh
Thermal correction to Energy 0.275669 Eh
Thermal correction to Enthalpy 0.276613 Eh
Thermal correction to Gibbs Free Energy 0.207993 Eh
Sum of electronic and zero-point Energies -966.176452 Eh
Sum of electronic and thermal Energies -966.157546 Eh
Sum of electronic and thermal Enthalpies -966.156602 Eh
Sum of electronic and thermal Free Energies -966.225222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9333 2.7390 0.8744 4.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1841 -100.4797 -101.0042 0.3760 -2.6746 -6.7733

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