GENERAL INFO

Title: 000068390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -701.869164872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6860 4.6184 -0.1069 5.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2969 -80.9930 -81.5546 5.0691 -0.2563 0.1046

JOB |

Energies

Energy Value Units
SCF Done: -701.869165894 Eh
Zero-point correction 0.146526 Eh
Thermal correction to Energy 0.158772 Eh
Thermal correction to Enthalpy 0.159717 Eh
Thermal correction to Gibbs Free Energy 0.106243 Eh
Sum of electronic and zero-point Energies -701.722640 Eh
Sum of electronic and thermal Energies -701.710394 Eh
Sum of electronic and thermal Enthalpies -701.709449 Eh
Sum of electronic and thermal Free Energies -701.762923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6976 4.6129 0.0004 5.3438

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6136 -80.7056 -81.5482 5.2175 -0.0113 -0.0006

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