GENERAL INFO

Title: 000249413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153349
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: -703.081702088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1598 -1.3394 0.0062 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0026 -76.3239 -80.4811 8.1259 0.0238 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -703.081706099 Eh
Zero-point correction 0.168618 Eh
Thermal correction to Energy 0.180627 Eh
Thermal correction to Enthalpy 0.181571 Eh
Thermal correction to Gibbs Free Energy 0.130286 Eh
Sum of electronic and zero-point Energies -702.913088 Eh
Sum of electronic and thermal Energies -702.901079 Eh
Sum of electronic and thermal Enthalpies -702.900135 Eh
Sum of electronic and thermal Free Energies -702.951420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1766 1.2990 0.0054 3.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5812 -76.5700 -80.4811 8.3481 -0.0241 -0.0118

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