GENERAL INFO

Title: 000296617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189631
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: -703.124560396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2345 -2.2537 -0.3996 2.6006

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8812 -83.2843 -92.1155 13.7003 8.8471 -4.2465

JOB |

Energies

Energy Value Units
SCF Done: -703.124518123 Eh
Zero-point correction 0.168725 Eh
Thermal correction to Energy 0.182400 Eh
Thermal correction to Enthalpy 0.183344 Eh
Thermal correction to Gibbs Free Energy 0.125482 Eh
Sum of electronic and zero-point Energies -702.955794 Eh
Sum of electronic and thermal Energies -702.942118 Eh
Sum of electronic and thermal Enthalpies -702.941174 Eh
Sum of electronic and thermal Free Energies -702.999036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5261 1.0754 -1.8103 2.6005

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2013 -96.6964 -82.3939 -8.7920 7.2667 1.4308

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