GENERAL INFO

Title: 000080470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 1 O 4
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: -703.035946604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5928 -6.9730 1.0558 7.2301

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1880 -84.1540 -81.2129 -0.9645 -4.6210 -1.0783

JOB |

Energies

Energy Value Units
SCF Done: -703.035916606 Eh
Zero-point correction 0.166783 Eh
Thermal correction to Energy 0.180487 Eh
Thermal correction to Enthalpy 0.181431 Eh
Thermal correction to Gibbs Free Energy 0.125347 Eh
Sum of electronic and zero-point Energies -702.869134 Eh
Sum of electronic and thermal Energies -702.855429 Eh
Sum of electronic and thermal Enthalpies -702.854485 Eh
Sum of electronic and thermal Free Energies -702.910570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3950 -7.0133 1.0693 7.2302

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2397 -83.4872 -82.1271 -1.1073 -4.6226 -1.2006

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