GENERAL INFO

Title: 000100909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 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: -1006.14112094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7072 1.2018 2.5667 3.9194

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1369 -98.0092 -103.5260 -0.7044 -6.2094 0.7062

JOB |

Energies

Energy Value Units
SCF Done: -1006.14109427 Eh
Zero-point correction 0.228296 Eh
Thermal correction to Energy 0.247847 Eh
Thermal correction to Enthalpy 0.248791 Eh
Thermal correction to Gibbs Free Energy 0.175857 Eh
Sum of electronic and zero-point Energies -1005.912798 Eh
Sum of electronic and thermal Energies -1005.893247 Eh
Sum of electronic and thermal Enthalpies -1005.892303 Eh
Sum of electronic and thermal Free Energies -1005.965237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7219 -1.1922 -2.5558 3.9195

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7554 -97.7166 -103.9336 0.9549 5.9274 0.8303

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