GENERAL INFO

Title: 000119405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92885
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: -701.979282328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9380 -0.4019 0.0001 1.9792

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2672 -69.7543 -83.8858 22.6723 -0.0029 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -701.979293474 Eh
Zero-point correction 0.148382 Eh
Thermal correction to Energy 0.160151 Eh
Thermal correction to Enthalpy 0.161095 Eh
Thermal correction to Gibbs Free Energy 0.110827 Eh
Sum of electronic and zero-point Energies -701.830912 Eh
Sum of electronic and thermal Energies -701.819143 Eh
Sum of electronic and thermal Enthalpies -701.818198 Eh
Sum of electronic and thermal Free Energies -701.868466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9463 0.3595 -0.0001 1.9793

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2635 -70.7353 -83.8858 -22.8479 0.0030 -0.0017

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