GENERAL INFO

Title: 000107794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 5
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: -779.476683967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1503 2.1661 -1.2637 2.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8875 -75.3463 -85.3572 14.5152 1.3353 -5.0810

JOB |

Energies

Energy Value Units
SCF Done: -779.476676777 Eh
Zero-point correction 0.194531 Eh
Thermal correction to Energy 0.210080 Eh
Thermal correction to Enthalpy 0.211024 Eh
Thermal correction to Gibbs Free Energy 0.151197 Eh
Sum of electronic and zero-point Energies -779.282145 Eh
Sum of electronic and thermal Energies -779.266597 Eh
Sum of electronic and thermal Enthalpies -779.265653 Eh
Sum of electronic and thermal Free Energies -779.325480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0138 1.9703 1.6441 2.7591

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6167 -78.4744 -83.5172 -15.1019 -1.5193 5.9367

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