GENERAL INFO

Title: 000271825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NO4
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: -742.399917010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0689 3.5171 -3.3458 4.9705

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9996 -90.3686 -81.1639 1.0642 0.7055 8.9510

JOB |

Energies

Energy Value Units
SCF Done: -742.399885440 Eh
Zero-point correction 0.195003 Eh
Thermal correction to Energy 0.210362 Eh
Thermal correction to Enthalpy 0.211306 Eh
Thermal correction to Gibbs Free Energy 0.148794 Eh
Sum of electronic and zero-point Energies -742.204883 Eh
Sum of electronic and thermal Energies -742.189524 Eh
Sum of electronic and thermal Enthalpies -742.188580 Eh
Sum of electronic and thermal Free Energies -742.251092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2915 0.2144 -4.4065 4.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4756 -78.0068 -90.5256 -1.9897 5.9448 5.4220

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