GENERAL INFO

Title: 000115633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93780
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: -779.371784580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6235 -5.9559 1.0277 6.5887

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1475 -87.0670 -84.5408 -2.3964 -7.7082 -0.1590

JOB |

Energies

Energy Value Units
SCF Done: -779.371779350 Eh
Zero-point correction 0.195007 Eh
Thermal correction to Energy 0.209746 Eh
Thermal correction to Enthalpy 0.210690 Eh
Thermal correction to Gibbs Free Energy 0.151328 Eh
Sum of electronic and zero-point Energies -779.176772 Eh
Sum of electronic and thermal Energies -779.162033 Eh
Sum of electronic and thermal Enthalpies -779.161089 Eh
Sum of electronic and thermal Free Energies -779.220451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6280 5.8274 1.5958 6.5888

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4875 -86.7501 -84.2678 -3.8455 6.2418 -0.1941

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