GENERAL INFO

Title: 000101825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 1 O 4
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: -741.109337648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7303 4.6965 -0.2127 6.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1448 -87.1896 -87.5408 6.6826 -0.3753 0.1384

JOB |

Energies

Energy Value Units
SCF Done: -741.109340246 Eh
Zero-point correction 0.173907 Eh
Thermal correction to Energy 0.187934 Eh
Thermal correction to Enthalpy 0.188878 Eh
Thermal correction to Gibbs Free Energy 0.131068 Eh
Sum of electronic and zero-point Energies -740.935433 Eh
Sum of electronic and thermal Energies -740.921406 Eh
Sum of electronic and thermal Enthalpies -740.920462 Eh
Sum of electronic and thermal Free Energies -740.978272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7436 4.6908 0.0032 6.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9764 -86.9235 -87.5270 7.0792 -0.0622 -0.0178

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