GENERAL INFO

Title: 000113606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87519
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: -703.156415297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3192 -0.5045 1.5185 2.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3839 -86.3885 -84.3605 2.0917 -9.1941 -0.3563

JOB |

Energies

Energy Value Units
SCF Done: -703.156414578 Eh
Zero-point correction 0.168442 Eh
Thermal correction to Energy 0.181924 Eh
Thermal correction to Enthalpy 0.182868 Eh
Thermal correction to Gibbs Free Energy 0.126366 Eh
Sum of electronic and zero-point Energies -702.987973 Eh
Sum of electronic and thermal Energies -702.974491 Eh
Sum of electronic and thermal Enthalpies -702.973546 Eh
Sum of electronic and thermal Free Energies -703.030049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3085 0.4434 1.5531 2.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5840 -85.8001 -85.1221 4.6884 8.3677 0.9614

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