GENERAL INFO

Title: 000227259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N2O5
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: -836.000040083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2264 6.8800 0.1819 8.0765

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0707 -101.2054 -90.8979 -9.2479 -8.0207 4.5371

JOB |

Energies

Energy Value Units
SCF Done: -836.000080565 Eh
Zero-point correction 0.234678 Eh
Thermal correction to Energy 0.252029 Eh
Thermal correction to Enthalpy 0.252973 Eh
Thermal correction to Gibbs Free Energy 0.186101 Eh
Sum of electronic and zero-point Energies -835.765402 Eh
Sum of electronic and thermal Energies -835.748052 Eh
Sum of electronic and thermal Enthalpies -835.747108 Eh
Sum of electronic and thermal Free Energies -835.813979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0443 -8.0769 0.0081 8.0771

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3047 -110.0396 -91.1830 -0.0936 9.1246 -0.1297

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