GENERAL INFO

Title: 000170417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -662.589762001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6012 2.0193 -0.0001 5.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6563 -68.3708 -75.0622 2.7402 -0.0001 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -662.589768331 Eh
Zero-point correction 0.119312 Eh
Thermal correction to Energy 0.129459 Eh
Thermal correction to Enthalpy 0.130403 Eh
Thermal correction to Gibbs Free Energy 0.083192 Eh
Sum of electronic and zero-point Energies -662.470456 Eh
Sum of electronic and thermal Energies -662.460309 Eh
Sum of electronic and thermal Enthalpies -662.459365 Eh
Sum of electronic and thermal Free Energies -662.506577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5421 -2.1490 0.0001 5.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2750 -68.0510 -75.0622 -2.5023 0.0009 0.0004

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