GENERAL INFO

Title: 000297123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189194
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: -703.133573758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6318 4.7132 0.1597 4.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3989 -77.8849 -82.4061 -10.9522 -0.2488 0.1506

JOB |

Energies

Energy Value Units
SCF Done: -703.133582290 Eh
Zero-point correction 0.169182 Eh
Thermal correction to Energy 0.180662 Eh
Thermal correction to Enthalpy 0.181606 Eh
Thermal correction to Gibbs Free Energy 0.131442 Eh
Sum of electronic and zero-point Energies -702.964400 Eh
Sum of electronic and thermal Energies -702.952920 Eh
Sum of electronic and thermal Enthalpies -702.951976 Eh
Sum of electronic and thermal Free Energies -703.002140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5116 4.7304 0.0001 4.7580

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7374 -78.0468 -82.4119 -10.1425 -0.0032 0.0097

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