GENERAL INFO

Title: 000178938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104252
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: -665.101732390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3407 -4.3521 1.1335 5.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4470 -72.9996 -76.1792 -2.9540 0.9679 -0.0792

JOB |

Energies

Energy Value Units
SCF Done: -665.101727930 Eh
Zero-point correction 0.163213 Eh
Thermal correction to Energy 0.176152 Eh
Thermal correction to Enthalpy 0.177096 Eh
Thermal correction to Gibbs Free Energy 0.121488 Eh
Sum of electronic and zero-point Energies -664.938515 Eh
Sum of electronic and thermal Energies -664.925576 Eh
Sum of electronic and thermal Enthalpies -664.924632 Eh
Sum of electronic and thermal Free Energies -664.980240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0304 4.7121 0.0104 5.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7783 -74.1675 -76.0274 3.0306 0.0350 0.0076

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