GENERAL INFO

Title: 000034887
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26854
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: -701.830371547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1367 1.9029 -0.0016 7.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1379 -71.7774 -81.1404 6.8396 0.0053 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -701.830375374 Eh
Zero-point correction 0.147145 Eh
Thermal correction to Energy 0.158725 Eh
Thermal correction to Enthalpy 0.159669 Eh
Thermal correction to Gibbs Free Energy 0.109017 Eh
Sum of electronic and zero-point Energies -701.683230 Eh
Sum of electronic and thermal Energies -701.671650 Eh
Sum of electronic and thermal Enthalpies -701.670706 Eh
Sum of electronic and thermal Free Energies -701.721359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1862 -1.7069 0.0016 7.3861

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8520 -72.3193 -81.1404 -7.1966 -0.0050 -0.0009

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