GENERAL INFO

Title: 000266739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7NO4
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: -701.880619592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4164 1.9664 -0.6037 3.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5164 -73.4710 -78.1607 13.5304 -2.7858 0.5318

JOB |

Energies

Energy Value Units
SCF Done: -701.880626046 Eh
Zero-point correction 0.148419 Eh
Thermal correction to Energy 0.159540 Eh
Thermal correction to Enthalpy 0.160484 Eh
Thermal correction to Gibbs Free Energy 0.110669 Eh
Sum of electronic and zero-point Energies -701.732207 Eh
Sum of electronic and thermal Energies -701.721086 Eh
Sum of electronic and thermal Enthalpies -701.720142 Eh
Sum of electronic and thermal Free Energies -701.769957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4314 1.9504 0.5954 3.1734

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2960 -73.7851 -78.1692 -13.8080 -2.7346 -0.6078

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