GENERAL INFO

Title: 000108001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -665.087320792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6868 0.7529 0.7072 1.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5889 -76.4146 -75.1751 1.4378 0.1376 -1.4028

JOB |

Energies

Energy Value Units
SCF Done: -665.087359414 Eh
Zero-point correction 0.163273 Eh
Thermal correction to Energy 0.176112 Eh
Thermal correction to Enthalpy 0.177056 Eh
Thermal correction to Gibbs Free Energy 0.123559 Eh
Sum of electronic and zero-point Energies -664.924086 Eh
Sum of electronic and thermal Energies -664.911247 Eh
Sum of electronic and thermal Enthalpies -664.910303 Eh
Sum of electronic and thermal Free Energies -664.963800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7194 0.8298 -0.5773 1.2407

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6999 -76.8023 -74.8433 -1.6753 0.5414 1.1779

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