GENERAL INFO

Title: 000076522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -704.329101618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6597 -1.8114 0.0542 1.9286

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2583 -61.4790 -84.9419 23.5457 -0.2164 0.0356

JOB |

Energies

Energy Value Units
SCF Done: -704.329107400 Eh
Zero-point correction 0.191712 Eh
Thermal correction to Energy 0.205120 Eh
Thermal correction to Enthalpy 0.206064 Eh
Thermal correction to Gibbs Free Energy 0.152201 Eh
Sum of electronic and zero-point Energies -704.137396 Eh
Sum of electronic and thermal Energies -704.123987 Eh
Sum of electronic and thermal Enthalpies -704.123043 Eh
Sum of electronic and thermal Free Energies -704.176907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0721 1.6020 -0.0543 1.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1191 -73.6889 -84.9422 -26.0933 0.1999 0.0739

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