GENERAL INFO

Title: 000119399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90193
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: -701.931877168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1062 -1.7853 -1.3137 10.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9180 -79.0252 -78.1680 -3.8780 -0.2304 -3.0899

JOB |

Energies

Energy Value Units
SCF Done: -701.931876892 Eh
Zero-point correction 0.147516 Eh
Thermal correction to Energy 0.159493 Eh
Thermal correction to Enthalpy 0.160437 Eh
Thermal correction to Gibbs Free Energy 0.107850 Eh
Sum of electronic and zero-point Energies -701.784361 Eh
Sum of electronic and thermal Energies -701.772384 Eh
Sum of electronic and thermal Enthalpies -701.771440 Eh
Sum of electronic and thermal Free Energies -701.824027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0570 1.9076 1.5056 10.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1813 -79.1716 -78.1947 3.4714 -1.2650 -3.1061

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