GENERAL INFO

Title: 000226097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O8
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: -1061.23789304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6284 5.1425 0.7248 5.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5576 -113.0097 -122.7487 9.5846 -0.5959 -2.7281

JOB |

Energies

Energy Value Units
SCF Done: -1061.23789438 Eh
Zero-point correction 0.243102 Eh
Thermal correction to Energy 0.264101 Eh
Thermal correction to Enthalpy 0.265046 Eh
Thermal correction to Gibbs Free Energy 0.191052 Eh
Sum of electronic and zero-point Energies -1060.994792 Eh
Sum of electronic and thermal Energies -1060.973793 Eh
Sum of electronic and thermal Enthalpies -1060.972849 Eh
Sum of electronic and thermal Free Energies -1061.046842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8436 1.8066 -0.8013 5.2313

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6243 -106.6679 -120.7576 10.5059 -6.4662 -4.7663

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