GENERAL INFO

Title: 000233066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135647
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: -703.059929472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2005 -1.3679 -0.0078 7.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0937 -81.0991 -79.1107 7.0847 0.0301 -0.0057

JOB |

Energies

Energy Value Units
SCF Done: -703.059923426 Eh
Zero-point correction 0.168239 Eh
Thermal correction to Energy 0.180719 Eh
Thermal correction to Enthalpy 0.181663 Eh
Thermal correction to Gibbs Free Energy 0.128810 Eh
Sum of electronic and zero-point Energies -702.891684 Eh
Sum of electronic and thermal Energies -702.879205 Eh
Sum of electronic and thermal Enthalpies -702.878260 Eh
Sum of electronic and thermal Free Energies -702.931113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1830 1.4572 -0.0041 7.3293

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0007 -81.2055 -79.1106 7.1409 -0.0215 0.0019

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