GENERAL INFO

Title: 000066261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 9
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: -1074.91160910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0126 3.2374 0.9206 3.3658

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7991 -108.9489 -107.6564 0.0670 0.0825 1.0864

JOB |

Energies

Energy Value Units
SCF Done: -1074.91160435 Eh
Zero-point correction 0.200421 Eh
Thermal correction to Energy 0.220028 Eh
Thermal correction to Enthalpy 0.220972 Eh
Thermal correction to Gibbs Free Energy 0.147677 Eh
Sum of electronic and zero-point Energies -1074.711183 Eh
Sum of electronic and thermal Energies -1074.691576 Eh
Sum of electronic and thermal Enthalpies -1074.690632 Eh
Sum of electronic and thermal Free Energies -1074.763928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -3.2878 -0.7196 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7988 -109.0284 -107.8481 -0.0004 0.0008 1.0115

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