GENERAL INFO

Title: 000150386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1001.94832585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6985 -1.0661 -1.7792 4.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3590 -101.0082 -111.7639 3.2912 -3.8078 -5.5082

JOB |

Energies

Energy Value Units
SCF Done: -1001.94833691 Eh
Zero-point correction 0.212523 Eh
Thermal correction to Energy 0.232302 Eh
Thermal correction to Enthalpy 0.233246 Eh
Thermal correction to Gibbs Free Energy 0.161386 Eh
Sum of electronic and zero-point Energies -1001.735814 Eh
Sum of electronic and thermal Energies -1001.716035 Eh
Sum of electronic and thermal Enthalpies -1001.715091 Eh
Sum of electronic and thermal Free Energies -1001.786951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6874 -1.1047 -1.7781 4.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6160 -100.8768 -112.5640 3.9764 -3.3375 -5.1923

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