GENERAL INFO

Title: 000090685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -663.788410632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4713 -5.7610 -1.3889 8.7748

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1276 -80.0470 -74.0529 10.1746 1.9455 -0.3059

JOB |

Energies

Energy Value Units
SCF Done: -663.788392621 Eh
Zero-point correction 0.140361 Eh
Thermal correction to Energy 0.152120 Eh
Thermal correction to Enthalpy 0.153064 Eh
Thermal correction to Gibbs Free Energy 0.101939 Eh
Sum of electronic and zero-point Energies -663.648032 Eh
Sum of electronic and thermal Energies -663.636273 Eh
Sum of electronic and thermal Enthalpies -663.635329 Eh
Sum of electronic and thermal Free Energies -663.686454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7394 -5.6193 -0.0044 8.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5543 -80.1508 -74.1641 10.6797 -0.0143 -0.0558

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