GENERAL INFO

Title: 000284097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9NO4
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: -703.051146871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3003 -8.0949 0.0113 8.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7125 -76.7353 -80.7259 4.8969 -0.0085 -0.0066

JOB |

Energies

Energy Value Units
SCF Done: -703.051142932 Eh
Zero-point correction 0.167487 Eh
Thermal correction to Energy 0.179880 Eh
Thermal correction to Enthalpy 0.180824 Eh
Thermal correction to Gibbs Free Energy 0.128138 Eh
Sum of electronic and zero-point Energies -702.883656 Eh
Sum of electronic and thermal Energies -702.871263 Eh
Sum of electronic and thermal Enthalpies -702.870319 Eh
Sum of electronic and thermal Free Energies -702.923005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2132 8.1298 0.0001 8.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9434 -76.8338 -80.7260 -5.4820 0.0048 -0.0036

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