GENERAL INFO

Title: 000069712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -624.557665342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1253 -1.1011 -0.0096 1.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4151 -67.3842 -68.2249 3.8467 0.3610 0.0065

JOB |

Energies

Energy Value Units
SCF Done: -624.557662593 Eh
Zero-point correction 0.112388 Eh
Thermal correction to Energy 0.122191 Eh
Thermal correction to Enthalpy 0.123135 Eh
Thermal correction to Gibbs Free Energy 0.076703 Eh
Sum of electronic and zero-point Energies -624.445274 Eh
Sum of electronic and thermal Energies -624.435472 Eh
Sum of electronic and thermal Enthalpies -624.434528 Eh
Sum of electronic and thermal Free Energies -624.480959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1205 1.1061 0.0013 1.5745

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3334 -67.3937 -68.2213 3.7882 -0.0103 -0.0061

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