GENERAL INFO

Title: 000291617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO4
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: -704.212590353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9803 -0.1963 0.5525 6.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9697 -69.5125 -81.0680 1.6265 -4.8834 3.0098

JOB |

Energies

Energy Value Units
SCF Done: -704.212617603 Eh
Zero-point correction 0.188928 Eh
Thermal correction to Energy 0.203569 Eh
Thermal correction to Enthalpy 0.204514 Eh
Thermal correction to Gibbs Free Energy 0.146970 Eh
Sum of electronic and zero-point Energies -704.023690 Eh
Sum of electronic and thermal Energies -704.009048 Eh
Sum of electronic and thermal Enthalpies -704.008104 Eh
Sum of electronic and thermal Free Energies -704.065647 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9785 0.2991 0.5287 6.0093

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0611 -70.0838 -80.4798 2.0070 4.6062 -3.9098

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