GENERAL INFO

Title: 000081567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -777.956264214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9020 2.3573 -0.0016 3.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5015 -79.9480 -92.5698 -3.2098 0.0028 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -777.956262801 Eh
Zero-point correction 0.158016 Eh
Thermal correction to Energy 0.171090 Eh
Thermal correction to Enthalpy 0.172034 Eh
Thermal correction to Gibbs Free Energy 0.116661 Eh
Sum of electronic and zero-point Energies -777.798246 Eh
Sum of electronic and thermal Energies -777.785173 Eh
Sum of electronic and thermal Enthalpies -777.784229 Eh
Sum of electronic and thermal Free Energies -777.839602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8887 2.3680 0.0016 3.0289

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4236 -79.8181 -92.5698 2.9433 0.0029 0.0001

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