GENERAL INFO

Title: 000092820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59724
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: -701.860766889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3404 5.6754 -1.4133 6.2996

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1660 -86.7311 -83.4317 -2.7180 -1.1260 1.6984

JOB |

Energies

Energy Value Units
SCF Done: -701.860783832 Eh
Zero-point correction 0.146166 Eh
Thermal correction to Energy 0.158419 Eh
Thermal correction to Enthalpy 0.159363 Eh
Thermal correction to Gibbs Free Energy 0.105867 Eh
Sum of electronic and zero-point Energies -701.714618 Eh
Sum of electronic and thermal Energies -701.702365 Eh
Sum of electronic and thermal Enthalpies -701.701420 Eh
Sum of electronic and thermal Free Energies -701.754917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3686 -6.1444 -0.2392 6.2995

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3958 -85.0045 -82.9057 -5.7179 1.4017 -1.0810

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