GENERAL INFO

Title: 000235045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137770
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: -704.368916198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7107 1.4628 1.6014 3.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6256 -73.4191 -85.3076 5.7098 -2.0975 -1.5608

JOB |

Energies

Energy Value Units
SCF Done: -704.368901184 Eh
Zero-point correction 0.191343 Eh
Thermal correction to Energy 0.205853 Eh
Thermal correction to Enthalpy 0.206797 Eh
Thermal correction to Gibbs Free Energy 0.148317 Eh
Sum of electronic and zero-point Energies -704.177558 Eh
Sum of electronic and thermal Energies -704.163049 Eh
Sum of electronic and thermal Enthalpies -704.162104 Eh
Sum of electronic and thermal Free Energies -704.220585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0129 0.1294 1.7204 3.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7242 -76.3276 -85.2154 3.2619 -1.2719 1.7751

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