GENERAL INFO

Title: 000187667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1004.43634411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4391 -0.1047 -0.6029 1.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8326 -104.1669 -134.4945 -5.0691 -0.3809 -3.2210

JOB |

Energies

Energy Value Units
SCF Done: -1004.43633840 Eh
Zero-point correction 0.260795 Eh
Thermal correction to Energy 0.280189 Eh
Thermal correction to Enthalpy 0.281133 Eh
Thermal correction to Gibbs Free Energy 0.208693 Eh
Sum of electronic and zero-point Energies -1004.175543 Eh
Sum of electronic and thermal Energies -1004.156150 Eh
Sum of electronic and thermal Enthalpies -1004.155205 Eh
Sum of electronic and thermal Free Energies -1004.227646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4044 0.0427 -0.6862 1.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1200 -103.8016 -134.4035 -5.8075 1.7220 2.2395

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