GENERAL INFO

Title: 000226727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143771
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: -704.380919939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6459 4.3455 -0.0118 5.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2162 -82.1173 -82.0992 0.6536 -0.1034 -0.0164

JOB |

Energies

Energy Value Units
SCF Done: -704.380923603 Eh
Zero-point correction 0.191506 Eh
Thermal correction to Energy 0.206035 Eh
Thermal correction to Enthalpy 0.206979 Eh
Thermal correction to Gibbs Free Energy 0.148714 Eh
Sum of electronic and zero-point Energies -704.189418 Eh
Sum of electronic and thermal Energies -704.174889 Eh
Sum of electronic and thermal Enthalpies -704.173944 Eh
Sum of electronic and thermal Free Energies -704.232210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6938 -4.3160 -0.0020 5.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7625 -82.0241 -82.1003 -1.1872 -0.0003 0.0092

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