GENERAL INFO

Title: 000193769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -704.280532469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1406 -2.5363 -0.3476 2.5639

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1464 -65.6614 -81.4356 5.5059 0.1764 1.7429

JOB |

Energies

Energy Value Units
SCF Done: -704.280517884 Eh
Zero-point correction 0.190383 Eh
Thermal correction to Energy 0.205142 Eh
Thermal correction to Enthalpy 0.206086 Eh
Thermal correction to Gibbs Free Energy 0.147274 Eh
Sum of electronic and zero-point Energies -704.090135 Eh
Sum of electronic and thermal Energies -704.075376 Eh
Sum of electronic and thermal Enthalpies -704.074432 Eh
Sum of electronic and thermal Free Energies -704.133244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1138 2.5613 0.0050 2.5638

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0065 -65.3959 -81.6430 -5.5886 -0.0773 -0.0206

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