GENERAL INFO

Title: 000249416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153346
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: -703.086290661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4459 1.9677 -0.0119 3.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5711 -74.7098 -80.7988 -1.5101 -0.4547 -0.9126

JOB |

Energies

Energy Value Units
SCF Done: -703.086288102 Eh
Zero-point correction 0.168097 Eh
Thermal correction to Energy 0.181292 Eh
Thermal correction to Enthalpy 0.182236 Eh
Thermal correction to Gibbs Free Energy 0.127121 Eh
Sum of electronic and zero-point Energies -702.918191 Eh
Sum of electronic and thermal Energies -702.904996 Eh
Sum of electronic and thermal Enthalpies -702.904052 Eh
Sum of electronic and thermal Free Energies -702.959168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4492 -1.9619 -0.0264 3.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6899 -74.8202 -80.7048 -1.5218 0.1384 1.1004

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