GENERAL INFO

Title: 000006047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3902
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: -704.340815058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6087 3.2568 -1.4447 4.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7919 -76.2847 -82.5027 -1.7572 -10.3891 4.2533

JOB |

Energies

Energy Value Units
SCF Done: -704.340830186 Eh
Zero-point correction 0.191346 Eh
Thermal correction to Energy 0.205520 Eh
Thermal correction to Enthalpy 0.206464 Eh
Thermal correction to Gibbs Free Energy 0.149272 Eh
Sum of electronic and zero-point Energies -704.149485 Eh
Sum of electronic and thermal Energies -704.135310 Eh
Sum of electronic and thermal Enthalpies -704.134366 Eh
Sum of electronic and thermal Free Energies -704.191558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3556 -3.5052 1.2898 4.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2797 -76.7304 -82.5150 1.1591 10.6210 3.6229

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