GENERAL INFO

Title: 000157520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95018
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: -663.896996828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4035 -2.0823 1.0212 2.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5142 -68.4173 -80.1968 8.2838 4.4632 2.1762

JOB |

Energies

Energy Value Units
SCF Done: -663.897021798 Eh
Zero-point correction 0.140160 Eh
Thermal correction to Energy 0.152109 Eh
Thermal correction to Enthalpy 0.153053 Eh
Thermal correction to Gibbs Free Energy 0.101186 Eh
Sum of electronic and zero-point Energies -663.756861 Eh
Sum of electronic and thermal Energies -663.744913 Eh
Sum of electronic and thermal Enthalpies -663.743969 Eh
Sum of electronic and thermal Free Energies -663.795835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5198 1.9171 -1.2632 2.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8908 -66.9885 -80.2925 -8.9964 -3.4353 0.9764

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