GENERAL INFO

Title: 000240994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O5
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: -834.750333323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6126 -0.5934 -0.3763 0.9322

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7786 -89.9618 -102.4353 -0.4988 -0.8823 -3.3888

JOB |

Energies

Energy Value Units
SCF Done: -834.750342734 Eh
Zero-point correction 0.209434 Eh
Thermal correction to Energy 0.225419 Eh
Thermal correction to Enthalpy 0.226363 Eh
Thermal correction to Gibbs Free Energy 0.164163 Eh
Sum of electronic and zero-point Energies -834.540909 Eh
Sum of electronic and thermal Energies -834.524924 Eh
Sum of electronic and thermal Enthalpies -834.523980 Eh
Sum of electronic and thermal Free Energies -834.586180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6303 -0.5843 0.3607 0.9321

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8111 -102.5750 -89.1852 -1.0883 -0.4045 -2.7688

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