GENERAL INFO

Title: 000028495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23019
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: -663.840379444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2369 -0.6953 1.1128 3.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5095 -74.8462 -75.1650 1.9627 1.1801 -2.4365

JOB |

Energies

Energy Value Units
SCF Done: -663.840365073 Eh
Zero-point correction 0.142018 Eh
Thermal correction to Energy 0.152757 Eh
Thermal correction to Enthalpy 0.153701 Eh
Thermal correction to Gibbs Free Energy 0.105819 Eh
Sum of electronic and zero-point Energies -663.698347 Eh
Sum of electronic and thermal Energies -663.687608 Eh
Sum of electronic and thermal Enthalpies -663.686664 Eh
Sum of electronic and thermal Free Energies -663.734546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2411 0.8607 0.9753 3.4924

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8394 -75.3901 -74.9387 2.0350 -1.2312 2.6300

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