GENERAL INFO

Title: 000003171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2107
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: -779.482720729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7735 -2.1823 1.5944 3.2327

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2641 -71.8595 -101.4604 10.3063 2.4827 -2.1908

JOB |

Energies

Energy Value Units
SCF Done: -779.482640728 Eh
Zero-point correction 0.195468 Eh
Thermal correction to Energy 0.210488 Eh
Thermal correction to Enthalpy 0.211432 Eh
Thermal correction to Gibbs Free Energy 0.152662 Eh
Sum of electronic and zero-point Energies -779.287172 Eh
Sum of electronic and thermal Energies -779.272153 Eh
Sum of electronic and thermal Enthalpies -779.271209 Eh
Sum of electronic and thermal Free Energies -779.329979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7816 2.4957 1.0232 3.2326

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6732 -72.8961 -99.6597 9.0515 -6.0394 -6.5990

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