GENERAL INFO

Title: 000274453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169874
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: -704.348232711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5723 2.4029 -0.1825 2.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2148 -77.8237 -82.2526 0.1622 -7.8590 -2.4190

JOB |

Energies

Energy Value Units
SCF Done: -704.348194914 Eh
Zero-point correction 0.191623 Eh
Thermal correction to Energy 0.205420 Eh
Thermal correction to Enthalpy 0.206364 Eh
Thermal correction to Gibbs Free Energy 0.148030 Eh
Sum of electronic and zero-point Energies -704.156572 Eh
Sum of electronic and thermal Energies -704.142775 Eh
Sum of electronic and thermal Enthalpies -704.141831 Eh
Sum of electronic and thermal Free Energies -704.200165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6575 -2.3337 -0.2917 2.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0725 -78.3683 -81.3410 -0.0148 7.9365 2.1445

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