GENERAL INFO

Title: 000088000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 O 8
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: -1154.75700127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3505 6.0594 -0.9241 6.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5973 -139.9022 -116.5610 -7.7167 13.0426 -8.3304

JOB |

Energies

Energy Value Units
SCF Done: -1154.75701694 Eh
Zero-point correction 0.271261 Eh
Thermal correction to Energy 0.291914 Eh
Thermal correction to Enthalpy 0.292858 Eh
Thermal correction to Gibbs Free Energy 0.221856 Eh
Sum of electronic and zero-point Energies -1154.485755 Eh
Sum of electronic and thermal Energies -1154.465103 Eh
Sum of electronic and thermal Enthalpies -1154.464159 Eh
Sum of electronic and thermal Free Energies -1154.535161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9277 6.2065 0.1135 6.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0303 -136.3473 -120.5586 11.0044 12.2514 11.1660

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